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Control and Prediction of the Organic Solid State

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Publications associated with the templating project

If you have trouble obtaining any of these publications, please email Louise, who will be happy to send them to you.

Buanz, A. B. M.; Gaisford, S., Crystal Growth & Design 2017, 17, (3), 1245-1250.

Formation of Highly Metastable ß Glycine by Confinement in Inkjet Printed Droplets.

Corpinot, M.; Guo, R.; Tocher, D.; Buanz, A.; Gaisford, S.; Price, S.; Bucar, D., Are Oxygen and Sulfur Atoms Structurally Equivalent in Organic Crystals? Crystal Growth & Design 2017, 17, (2), 827-833.

Are Oxygen and Sulfur Atoms Structurally Equivalent in Organic Crystals?

Cockcroft, J. K.; Buanz, A. B. M.; Ntantou, A.; Price, L. S.; Tocher, D. A.; Vickers, M.; Lancaster, R. W., Crystal Growth & Design 2016, 16, (11), 6144-6147

Polymorphism in 2-Chlorobenzamide: Run of the Mill or Not?

Reilly, A. M. et al, Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2016, Volume B72, pages 439-459

Report on the sixth blind test of organic crystal structure prediction methods

Srirambhatla, V. K.; Guo, R.; Price, S. L.; Florence, A. J., Chemical Communications 2016, 52, 7384-7386.

Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphs.

Price, S. L.; Braun, D. E.; Reutzel-Edens, S. M., Chemical Communications 2016, 52, 7065-7077.

Can computed crystal energy landscapes help understand pharmaceutical solids?

Price, S. L., and Reutzel-Edens, S. M., Drug Discovery Today 2016, 21, (6), 912-923.

The potential of computed crystal energy landscapes to aid solid-form development

Goldstein, R. I., Guo, R., Hughes, C., Maurer, D. P., Newhouse, T. R., Sisto, T. J., Conry, R. R., Price, S. L. and Thamattoor, D. M. (2015), CrystEngComm, 17(26): 4877-4882.

Concomitant conformational dimorphism in 1,2-bis(9-anthryl)acetylene

Buanz ABM, Telford R, Scowen IJ, Gaisford S 2013. CrystEngComm 15:1031-1035.

Rapid preparation of pharmaceutical co-crystals with thermal ink-jet printing.

Arlin JB, Price LS, Price SL, Florence AJ 2011. Chem Commun 47:7074-7076.

A strategy for producing predicted polymorphs: catemeric carbamazepine form V

Hylton, R. K.; Tizzard, G. J.; Threlfall, T. L.; Ellis, A. L.; Coles, S. J.; Seaton, C. C.; Schulze, E.; Lorenz, H.; Seidel-Morgenstern, A.; Stein, M.; Price, S. L., Journal of the American Chemical Society 2015, 137, 11095-11104. 10.1021/jacs.5b05938
Errata:
Figure 5, top row, third column, should read "S-A315..."
The key to Figure 2 has been truncated. See correct Figure.
Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?

Other CPOSS publications

Reviews are highlighted in yellow

Price S.L. recently took part in the Faraday Discussion on "Nucleation - a Transition State to the Directed Assembly of Materials"

Nucleation - a Transition State to the Directed Assembly of Materials

Braun, D. E.; Koztecki, L. H.; McMahon, J. A.; Price, S. L.; Reutzel-Edens, S. M., Molecular Pharmaceutics 2015.

Navigating the Waters of Unconventional Crystalline Hydrates

Price, S.L. (2015), in Ouyang, D. and Smith, S. C. (eds) Computational Pharmaceutics: Application of Molecular Modeling in Drug Delivery. Wiley.

Crystal energy landscapes for aiding crystal form selection

Bučar, D.-K., Lancaster, R. W. and Bernstein, J. (2015), Angewandte Chemie International Edition, 54(24): 6972-6993.

Disappearing Polymorphs Revisited

Uzoh, O. G.; Galek, P. T. A.; Price, S. L., Physical Chemistry and Chemical Physics 2015, 17, 7936-7948.

Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals.

Price SL 2014. Science 345:619-620.

Open Access links:

Summary
Reprint
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Lattice energy, nailed?

A perspective on: Yang J, Hu W, Usvyat D, Matthews D, Schutz M, Chan H 2014. Ab initio determination of the lattice energy in crystalline benzene to sub-kilojoule per mole accuracy. Science 345:640-643.

Ridout J, Price LS, Howard JAK, Probert MR 2014. Cryst Growth Des 14:3384-3391.

Polymorphism Arising from Differing Rates of Compression of Liquids.

Braun DE, McMahon JA, Koztecki LH, Price SL, Reutzel-Edens SM 2014. Cryst Growth Des 14:2056-2072.

Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape.

Price LS, McMahon JA, Lingireddy SR, Lau S-F, Diseroad BA, Price SL, Reutzel-Edens SM 2014. J Mol Struct. 1078:26-42.

A molecular picture of the problems in ensuring structural purity of tazofelone.

Price SL 2014. Chem Soc Rev 43:2098-2111.

Predicting crystal structures of organic compounds.

Habgood M 2013. Cryst Growth Des 13:4549-4558.

Analysis of Enantiospecific and Diastereomeric Cocrystal Systems by Crystal Structure Prediction.

Braun DE, Bhardwaj RM, Arlin JB, Florence AJ, Kahlenberg V, Griesser U, Tocher DA, Price SL 2013. Cryst Growth Des 13:4071-4083.

Absorbing a little water: the structural, thermodynamic and kinetic relationship between pyrogallol and its tetarto-hydrate.

Price SL 2013. Acta Crystallogr , Sect B 69:313-328.

Why don't we find more polymorphs?

Ismail SZ, Anderton CL, Copley RCB, Price LS, Price SL 2013. Cryst Growth Des 13:2396-2406.

Evaluating a crystal energy landscape in the context of industrial polymorph screening.

Habgood M, Lancaster RW, Gateshki M, Kenwright AM 2013. Cryst Growth Des 13:1771-1779.

Related article, highlighted as "Most Original and Most Significant Scientific Findings":

Aguilar, J. A.; Ball, A. T.; Coxon, C. R.; Kenwright, A. M.; Lancaster, R. W.; Mosely, J. A.; Mutton, M. A., Amorphism and Thermal Decomposition of Salicylsalicylic Acid—A Cautionary Tale. Journal of Pharmaceutical Sciences 2016, 105, (10), 3073-3078.

The Amorphous Form of Salicylsalicylic Acid: Experimental Characterization and Computational Predictability.

Bhardwaj RM, Price LS, Price SL, Reutzel-Edens SM, Miller GJ, Oswald IDH, Johnston B, Florence AJ 2013. Cryst Growth Des 13:1602-1617.

Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine.

Gelbrich T, Braun DE, Ellern A, Griesser UJ 2013. Cryst Growth Des 13:1206-1217.

Four Polymorphs of Methyl Paraben: Structural Relationships and Relative Energy Differences.

Wu H, Habgood M, Parker JE, Reeves-McLaren N, Cockcroft JK, Vickers M, West AR, Jones AG 2013. CrystEngComm 15:1853-1859.

Crystal structure determination by combined synchrotron powder X-ray diffraction and crystal structure prediction: 1 : 1 l-ephedrine d-tartrate.

Vasileiadis M, Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CC 2012. Acta Crystallographica Section B 68:677-685.

The polymorphs of ROY: application of a systematic crystal structure prediction technique.

Braun DE, Bhardwaj RM, Florence AJ, Tocher DA, Price SL 2013. Cryst Growth Des 13:19-23.

Complex Polymorphic System of Gallic Acid - Five Monohydrates, Three Anhydrates, and over 20 Solvates.

Spencer J, Patel H, Deadman JJ, Palmer RA, Male L, Coles SJ, Uzoh OG, Price SL 2012. CrystEngComm. DOI: 10.1039/C2CE25940K

The unexpected but predictable tetrazole packing in flexible 1-benzyl-1H-tetrazole.

Uzoh OG, Cruz-Cabeza AJ, Price SL 2012. Cryst Growth Des 12:4230-4239.

Is the Fenamate Group a Polymorphophore? Contrasting the Crystal Energy Landscapes of Fenamic and Tolfenamic Acids

Habgood M 2012. Phys Chem Chem Phys 14:9195-9203.

Solution and nanoscale structure selection: implications for the crystal energy landscape of tetrolic acid

Braun DE, Tocher DA, Price SL, Griesser UJ 2012. The Journal of Physical Chemistry B 116:3961-3972.

The Complexity of Hydration of Phloroglucinol: A Comprehensive Structural and Thermodynamic Characterization.

Wu H, Jones AG 2012. Chem Eng Technol DOI: 10.1002/ceat.201100683

Crystallization, Dehydration and Phase Transformations of Diastereomeric Salts: L-Ephedrine and D-Tartaric Acid.

Wu H, West AR, Vickers M, Apperley DC, Jones AG 2012. Chem Eng Sci doi:10.1016/j.ces.2011.12.007.

Synthesis, crystallization and characterization of diastereomeric salts formed by ephedrine and malic acid in water.

Issa N, Barnett SA, Mohamed S, Braun DE, Copley RCB, Tocher DA, Price SL 2012. CrystEngComm 14:2454-2464.

Screening for cocrystals of succinic acid and 4-aminobenzoic acid.

Braun DE, Ardid-Candel M, D'Oria E, Karamertzanis PG, Arlin JB, Florence AJ, Jones AG, Price SL 2011. Cryst Growth Des 11:5659-5669.

Racemic Naproxen: A Multidisciplinary Structural and Thermodynamic Comparison with the Enantiopure Form.

Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SX, Braun DE, Cruz-Cabeza AJ, Day GM, la Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, Hofmann DW, Hofmann F, Jose K, V, Karamertzanis PG, Kazantsev AV, Kendrick J, Kuleshova LN, Leusen FJ, Maleev AV, Misquitta AJ, Mohamed S, Needs RJ, Neumann MA, Nikylov D, Orendt AM, Pal R, Pantelides CC, Pickard CJ, Price LS, Price SL, Scheraga HA, van de Streek J, Thakur TS, Tiwari S, Venuti E, Zhitkov IK 2011. Acta Crystallogr , Sect B 67:535-551.

Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test.

Habgood M 2011. Cryst Growth Des 11:3600-3608.

Form II Caffeine: A Case Study for Confirming and Predicting Disorder in Organic Crystals.

Habgood M, Price SL, Portalone G, Irrera S 2011. J Chem Theory Comput 7:2685-2688.

Testing a Variety of Electronic-Structure-Based Methods for the Relative Energies of 5-Formyluracil Crystals.

Habgood M, Grau-Crespo R, Price SL 2011. Phys Chem Chem Phys 13:9590-9600.

Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model.

Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CC, Price SL, Galek PTA, Day GM, Cruz-Cabeza AJ 2011. Int J Pharm 418:168-178.

Successful Prediction of a Model Pharmaceutical in the Fifth Blind Test of Crystal Structure Prediction.

Mohamed S, Tocher DA, Price SL 2011. Int J Pharm 218:187-198.

Computational Prediction of Salt and Cocrystal Structures - Does a Proton Position Matter?

Braun DE, Karamertzanis PG, Price SL 2011. Chem Commun 47: 5443-5445.

Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids.

Johnston A, Bardin J, Johnston BF, Fernandes P, Kennedy AR, Price SL, Florence AJ 2011. Cryst Growth Des 11:405-413.

Experimental and predicted crystal energy landscapes of chlorothiazide

Lancaster RW, Harris LD, Pearson D 2011. CrystEngComm 13:1775-1777.

Fifty-year old samples of progesterone demonstrate the complex role of synthetic impurities in stabilizing a metastable polymorph.

Braun DE, Karamertzanis PG, Arlin J-B, Florence AJ, Kahlenberg V, Tocher DA, Griesser UJ, Price SL 2011. Cryst Growth Des 11:210-220.

Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be?

Habgood M, Price SL 2010. Cryst Growth Des 10:3263-3272.

Isomers, conformers, and cocrystal stoichiometry: insights from the crystal energy landscapes of caffeine with the hydroxybenzoic acids

Price SL, Leslie M, Welch GWA, Habgood M, Price LS, Karamertzanis PG, Day GM 2010. Phys Chem Chem Phys 12:8478-8490.

Modelling Organic Crystal Structures using Distributed Multipole and Polarizability-Based Model Intermolecular Potentials

Habgood M, Deij MA, Mazurek J, Price SL, ter Horst JH 2009. Cryst Growth Des 10:903-912.

Carbamazepine Co-crystallization with Pyridine Carboxamides: Rationalization by Complementary Phase Diagrams and Crystal Energy Landscapes

D'Oria E, Karamertzanis PG, Price SL 2010. Cryst Growth Des 10:1749-1756.

Spontaneous Resolution of Enantiomers by Crystallization: Insights from Computed Crystal Energy Landscapes

Arlin J-B, Johnston A, Miller GJ, Kennedy AR, Price SL, Florence AJ 2010. CrystEngComm 12:64-66.

A predicted dimer-based polymorph of 10,11-dihydrocarbamazepine (Form IV)

Price SL, Price LS 2011. In Storey R, Ymén I, editors. Solid State Characterisation of Pharmaceuticals, 3rd ed., Chichester, West Sussex, UK: John Wiley & Sons Ltd.

Computational Polymorph Prediction

Mohamed S, Tocher DA, Vickers M, Karamertzanis PG, Price SL 2009. Cryst Growth Des 9 (6): 2881-2889.

Salt or cocrystal? A new series of crystal structures formed from simple pyridines and carboxylic acids.

Antoniadis CD, D'Oria E, Karamertzanis PG, Tocher DA, Florence AJ, Price SL, Jones AG 2010. Chirality 22:447-455.

A computationally inspired investigation of the solid forms of (R)-1-phenylethylammonium-(S)-2-phenylbutyrate

Florence AJ 2009. In Florence AT, Siepmann J, editors. Modern Pharmaceutics, 5 ed., New York: Informa Healthcare USA, Inc. p 253-310.

The Solid State

Thomas LH, Florence AJ, Wilson CC 2009. New J Chem 33:2486-2490.

Hydrogen atom behaviour imaged in a short intramolecular hydrogen bond using the combined approach of X-ray and neutron diffraction

Hughes CE, Harris KDM 2009. New J Chem 33:713-716.

The effect of deuteration on polymorphic outcome in the crystallization of glycine from aqueous solution

Florence AJ, Bardin J, Johnston B, Shankland N, Griffin TAN, Shankland K 2009. Zeitschrift fur Kristallographie. 215-220.

Structure determination from powder data: Mogul and CASTEP

Price SL 2009. In Brittain HG, editor. Polymorphism in Pharmaceutical Solids, 2 ed., New York: Informa Healthcare USA, Inc. p 53-76.

Computational methodologies: towards crystal structure and polymorph prediction

Florence AJ 2009. In Brittain HG, editor. Polymorphism in Pharmaceutical Solids, 2 ed., New York: Informa Healthcare USA, Inc. p 139-184.

Approaches to High-Throughput Physical Form Screening and Discovery

Day GM, Cooper TG, Cruz Cabeza AJ, Hejczyk KE, Ammon HL, Boerrigter SXM, Tan J, Della Valle RG, Venuti E, Jose J, Gadre SR, Desiraju GR, Thakur TS, van Eijck BP, Facelli JC, Bazterra VE, Ferraro MB, Hofmann DWM, Neumann M, Leusen FJJ, Kendrick J, Price SL, Misquitta AJ, Karamertzanis PG, Welch GWA, Scheraga HA, Arnautova YA, Schmidt MU, van de Streek J, Wolf A, Schweizer B 2009. Acta Crystallogr , Sect B 65:107-125.

Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test.

Karamertzanis PG, Kazantsev AV, Issa N, Welch GWA, Adjiman CS, Pantelides CC, Price SL 2009. J Chem Theory Comput 5:1432-1448.

Can the Formation of Pharmaceutical Co-Crystals Be Computationally Predicted? II. Crystal Structure Prediction.

Issa N, Karamertzanis PG, Welch GWA, Price SL 2009. Cryst Growth Des 9:442-453.

Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies

Price SL 2009. Accounts Chem Res 42:117-126.

Computed crystal energy landscapes for understanding and predicting organic crystal structures and polymorphism.

Leslie M 2008. Mol Phys 106:1567-1578.

DL_MULTI - A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals.

Polito M, D'Oria E, Maini L, Karamertzanis PG, Grepioni F, Braga D, Price SL 2008. CrystEngComm 10:1848-1854 (10.1039/b811438b).

The crystal structures of chloro and methyl ortho-benzoic acids and their co-crystal: rationalizing similarities and differences.

Barnett SA, Hulme AT, Issa N, Lewis TC, Price LS, Tocher DA, Price SL 2008. New J Chem 32:1761-1775.

The Observed and Energetically Feasible Crystal Structures of 5-substituted uracils.

Price SL 2008. Int Rev Phys Chem 27:541-568.

Computational prediction of organic crystal structures and polymorphism

Copley RCB, Barnett SA, Karamertzanis PG, Harris KDM, Kariuki BM, Xu MC, Nickels EA, Lancaster RW, Price SL 2008. Cryst Growth Des 8:3474-3481.

Predictable disorder versus polymorphism in the rationalization of structural diversity: a multi-disciplinary study of eniluracil

Karamertzanis PG, Day GM, Welch GWA, Kendrick J, Leusen FJJ, Neumann MA, Price SL 2008. J Chem Phys 128:art-244708.

Modeling the interplay of inter- and intra-molecular hydrogen bonding in conformational polymorphs

Hamad S, Hughes CE, Catlow CRA, Harris KDM 2008. J Phys Chem B 112:7280-7288.

Clustering of Glycine Molecules in Aqueous Solution Studied by Molecular Dynamics Simulation.

Xu M, Harris KDM 2008. Crystal Growth & Design 8:6-10.

Triple-quantum Na-23 MAS NMR spectroscopy as a technique for probing polymorphism in sodium salts.

Price SL 2008. From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape. Phys Chem Chem Phys 10:1996-2009.

From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape.

Mohamed S, Barnett SA, Tocher DA, Shankland K, Leech CK, Price SL 2008. CrystEngComm 10:399-404.

Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening.

Leech CK, Fabbiani FPA, Shankland K, David WIF, Ibberson RM 2008. Acta Crystallogr , Sect B 64:101-107.

Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint refinement against powder neutron and X-ray diffraction data.

Tremayne M 2008. In Novoa JJ, Braga D, Addadi L, editors. Engineering of Crystalline Materials Properties, Dordrecht, The Netherlands: Springer. p 333-349.

Crystal structure determination from X-ray powder diffraction data

Price SL 2007. In Novoa JJ, Braga D, Addadi L, editors. Engineering of Crystalline Materials Properties, Dordrecht, The Netherlands: Springer. p 333-349.

On the Calculation and Interpretation of Crystal Energy Landscapes.

Hughes CE, Harris KDM 2008. J Phys Chem A 112:6808-6810.

A technique for in situ monitoring of crystallization from solution by solid-state C-13 CPMAS NMR spectroscopy

Fernandes P, Shankland K, David WIF, Markvardsen AJ, Florence AJ, Shankland N, Leech CK 2008. J Appl Crystallogr 41:1089-1094.

A differential thermal expansion approach to crystal structure determination from powder diffraction data

Cote M, Hughes CE, Austin TK, Rogueda PGA, Pan ZG, Harris KDM, Griffiths PC 2008. J Phys Chem C 112:14570-14578.

Characterization of a polymorphic system exhibiting substantial variation of solubility in a fluorinated solvent

Florence AJ, Bedford CT, Fabbiani FPA, Shankland K, Gelbrich T, Hursthouse MB, Shankland N, Johnston A, Fernandes P 2008. CrystEngComm 10:811-813.

Two-dimensional similarity between forms I and II of cytenamide, a carbamazepine analogue

Florence AJ, Shankland K, Gelbrich T, Hursthouse MB, Shankland N, Johnston A, Fernandes P, Leech CK 2008. CrystEngComm 10:26-28.

A catemer-to-dimer structural transformation in cyheptamide.

Johnston A, Johnston BF, Kennedy AR, Florence AJ 2008. CrystEngComm 10:23-25.

Targeted crystallisation of novel carbamazepine solvates based on a retrospective Random Forest classification.

Karamertzanis PG, Raiteri P, Parrinello M, Leslie M, Price SL 2007. J Phys Chem B 112:4298-4308.

The Thermal Stability of Lattice Energy Minima of 5-Fluorouracil: Metadynamics as an Aid to Polymorph Prediction.

Torrisi A, Leech CK, Shankland K, David WIF, Ibberson RM, Benet-Buchholz J, Boese R, Leslie M, Catlow CRA, Price SL 2008. J Phys Chem B 112:3746-3758.

The solid phases of cyclopentane: a combined experimental and simulation study.

Xu M, Harris KDM 2007. J Phys Chem B 111(30) 8705-8707.

Alteration of polymorphic selectivity through different crystallization mechanisms occurring in the same crystallization solution.

Hulme, A.T.; Price, S.L. J. Chem. Theory Comput. 2007, 3(4), 1597-1608.

Towards the Prediction of Organic Hydrate Crystal Structures

Lancaster RW, Karamertzanis PG, Hulme AT, Tocher DA, Lewis TC, Price SL 2007. J Pharm Sci 96:3419-3431.

The Polymorphism of Progesterone: Stabilization of a 'Disappearing' Polymorph by Co-Crystallization.

Barnett, S.A.; Johnston, A.; Florence, A.J.; Price, S.L.; Tocher, D.A. 2008. Cryst. Growth Des. 8:24-36.

A systematic experimental and theoretical study of the crystalline state of six chloronitrobenzenes

Hulme, A. T.; Johnston, A.; Florence, A. J.; Fernandes, P.; Shankland, K.; Bedford, C. T.; Welch, G. W. A.; Sadiq, G.; Haynes, D. A.; Motherwell, W. D. S.; Tocher, D. A.; Price, S. L. J.Am.Chem.Soc. 2007, 129(12), 3649-3657.

The Search for a Predicted Hydrogen Bonded Motif – A Multidisciplinary Investigation into the Polymorphism of 3-Azabicyclo[3.3.1]nonane-2,4-dione.

Karamertzanis, P.G.; Anandamanoharan, P.R.; Fernandes, P.; Cains, P.W.; Vickers, M.; Tocher, D.A.; Florence, A.J.; Price, S.L. 2007. Journal of Physical Chemistry B 111:5326-5336.

Toward the computational design of diastereomeric resolving agents: An experimental and computational study of 1-phenylethylammonium-2-phenylacetate derivatives.

Hughes CE, Hamad-Gomez S, Harris KDM, Catlow CRA, Griffiths PC 2007. Faraday Discuss 136:71-89.

A Multi-Technique Approach for Probing the Evolution of Structural Properties During Crystallization of Organic Materials from Solution

Florence, A.; Johnston, A.; Fernandes, P.; Shankland, N.; Shankland, K. J.Appl.Crystallogr. 2006, 39, 922-924.

An automated platform for parallel crystallization of small organic molecules

Leech, C. K.; Barnett, S. A.; Shankland, K.; Gutmann, N.; Wilson, C. C., Acta Crystallogr., Sect.B, 62(5), 926-930, (2006).

Accurate molecular structures and hydrogen bonding in two polymorphs of ortho-acetamidobenzamide by single-crystal neutron diffraction

Johnston, A.; Florence, A. J.; Shankland, N.; Kennedy, A. R.; Shankland, K.; Price, S. L., Crystal Growth & Design, 7(4), 705-712, (2007).

Crystallization and crystal energy landscape of hydrochlorothiazide,

Lancaster, R. W.; Karamertzanis, P. G.; Hulme, A. T.; Tocher, D. A.; Covey, D. F.; Price, S. L., Chem.Commun., (47), 4921-4923, (2006).

Racemic Progesterone: Predicted in silico and produced in the solid state

Florence, A. J.; Leech, C. K.; Shankland, N.; Shankland, K.; Johnston, A., CrystEngComm, 8 746-747, (2006).

Control and prediction of packing motifs: a rare occurrence of carbamazepine in a catemeric configuration

Nowell, H.; Frampton, C. S.; Waite, J.; Price, S. L., Acta Crystallogr., Sect.B, 62(4), 642-650, (2006).

Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole

Price, S. L.; Hamad, S.; Torrisi, A.; Karamertzanis, P. G.; Leslie, M.; Catlow, C. R. A. Mol.Simulat., 32(12-13), 985-997 (2006).
Author Posting. (c) Taylor & Francis, 2007.
This is the author's version of the work. It is posted here by permission of Taylor & Francis for personal use, not for redistribution.
The definitive version was published in Molecular Simulation, Volume 32 Issue 12, October 2006.
doi:10.1080/08927020600880810

Applications of DL_POLY and DL_MULTI to organic molecular crystals

Karamertzanis, P. G.; Price, S. L. Journal of Chemical Theory and Computation, 2(4), 1184-1199 (2006).

Energy Minimization of Crystal Structures Containing Flexible Molecules

Barnett, S.A., Tocher, D.A., Vickers, M., CrystEngComm, 8(4), 313 - 319 (2006)

The solvates of o-acetamidobenzamide

Barnett, S. A., Broder, C. K., Shankland, K., David, W. I. F., Ibberson, R. M., Tocher, D. A., Acta Crystallogr. B, 62(2), 287-295 (2006).

Single crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene

Florence, A. J.; Johnston, A.; Price, S. L.; Nowell, H.; Kennedy, A. R.; Shankland, N. J. Pharm. Sci., 95(9), 1918-1930 (2006).

An automated parallel crystallization search for predicted crystal structures and packing motifs of carbamazepine

Hamad, S., Moon, C., Catlow, C. R. A, Hulme, A. T., Price, S. L., J. Phys. Chem. B, 110(7), 3323-3329 (2006)

Kinetic Insights into the Role of the Solvent in the Polymorphism of 5-Fluorouracil from Molecular Dynamics Simulations

Hulme, A. T.; Tocher, D. A. Cryst. Growth Des. 6(2), 481-487 (2006)

The Discovery of New Crystal Forms of 5-Fluorocytosine Consistent with the Results of Computational Crystal Structure Prediction

Roberts, L., Blanshard, L.J., van Dam, K.K., Price, S.L., Price, L.S., Brown, I. 2006. Nottingham: National eScience Centre. p 101-105.

Providing an Effective Data Infrastructure for the Simulation of Complex Materials

Price,S.L., Price,L.S. (2005). in Intermolecular Forces and Clusters I. Wales,D.J. (ed.) Berlin, Heidelberg, Germany: Springer-Verlag, 81-123

Modelling Intermolecular Forces for Organic Crystal Structure Prediction

Xu, M.C., Harris, K. D. M., J. Am. Chem. Soc., 127(31), 10832-10833 (2005)

Altering the Polymorphic Product Distribution in a Solid-State Dehydration Process by Rapid Sample Rotation in a Solid-State NMR Probe

Karamertzanis, P. G., Price, S. L., J. Phys. Chem. B, 109(36), 17134-17150 (2005)

The challenges of crystal structure prediction of diastereomeric salt pairs

Nowell, H., Price, S. L., Acta Crystallogr. B, 61(5), 558-568 (2005)

Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam

Copley, R. C. B., Deprez, L. S., Lewis, T. C., Price, S. L., CrystEngComm, 7(69), 421-428 (2005)

Computational prediction and X-ray determination of the crystal structures of 3-oxauracil and 5-hydroxyuracil – an informal blind test

Lewis, T. C., Tocher, D. A., Price, S. L., Cryst. Growth Des., 5(3), 983-993 (2005)

Investigating Unused Hydrogen Bond Acceptors Using Known and Hypothetical Crystal Polymorphism

Hulme, A. T., Price, S. L., Tocher, D. A., J. Am. Chem. Soc., 127(4), 1116-1117 (2005)

A new polymorph of 5-fluorouracil found following computational crystal structure predictions

Tremayne M 2004. J Res Natl Inst Stan 109:49-63.

Direct space structure solution applications

Tremayne M 2004. Philos T Roy Soc A 362:2691-2707.

The impact of powder diffraction on the structural characterization of organic crystalline materials

Price, S. L., CrystEngComm, 6(61), 344-353 (2004)

Quantifying Intermolecular Interactions and their use in Computational Crystal Structure Prediction

Price, S. L., Patel, B., Pridhanani-Jethani, P., Torrisi, A., Trans. ACA, 39(2), 1-12 (2004)

Crystal Structure Prediction and Polymorphism -some mutual insights

Tremayne, M., Grice, L., Pyatt, J. C., Seaton, C. C., Kariuki, B. M., Tsui, H. H. Y., Price, S. L., Cherryman, J. C., J. Am. Chem. Soc., 126(22); 7071-7081 (2004)

Characterization of Complicated New Polymorphs of Chlorothalonil by X-ray Diffraction and Computer Crystal Structure Prediction

Ouvrard, C., Price, S. L., Special Issue of Crystal Growth and Design, 4(6), 1119-1127 (2004)

Towards crystal structure prediction for conformationally flexible molecules: the headaches illustrated by aspirin

Lewis, T. C., Tocher, D. A., Price, S. L., Crystal Growth and Design, 4(5), 979-987 (2004)

An experimental and theoretical search for polymorphs of barbituric acid - the challenges of even limited conformational flexibility

Price, S. L., Advanced Drug Delivery Reviews, 56(3), 301-319 (2004)

The computational prediction of pharmaceutical crystal structures and polymorphism

Alastair J. Florence, Bruno Baumgartner, Chris Weston, Norman Shankland, Alan R. Kennedy, Kenneth Shankland, William I. F. David, J. Pharm. Sci., 92, 1930-1938 (2003)

Indexing powder patterns in physical form screening: Instrumentation and data quality

Recent relevant publications by team in external collaborations during the CPOSS project

Habgood, M.; Sugdan, I. J.; Kazantsev, A. V.; Adjiman, C. S.; Pantelides, C., Journal of Chemical Theory and COmputation 2015, asap.

Efficient Handling of Molecular Flexibility in Ab Initio Generation of Crystal Structures.

Braun DE, Gelbrich T, Jetti RKR, Kahlenberg V, Price SL, Griesser UJ 2008. Cryst Growth Des 8:1977-1989.

Colored Polymorphs: Thermochemical and Structural Features of N-Picryl-p-toluidine Polymorphs and Solvates

Misquitta AJ, Welch GWA, Stone AJ, Price SL 2008. Chem Phys Lett 456:105-109.

A first principles prediction of the crystal structure of C6Br2ClFH2.

Welch GWA, Karamertzanis PG, Misquitta AJ, Stone AJ, Price SL 2008. J Chem Theory Comput 4:522-532.

Is the induction energy important for modeling organic crystals?

Misquitta, A.J., Stone, A.J., J. Chem. Theory Comput., 4:7-18.

Accurate induction energies for small organic molecules: I. Theory

Misquitta, A.J., Stone, A.J., Price, S.L., J. Chem. Theory Comput., 4:19-32

Accurate induction energies for small organic molecules: II. Development and testing of distributed polarizability models against SAPT(DFT) energies

Catlow CRA, Hamad S, di Tommaso D, Sokol AA, Woodley SM 2007. In Harris KDM, Edwards PP, editors. Turning Points in Solid-State, Materials and Surface Science, Cambridge, UK: The Royal Society of Chemistry. p 180-207.

Computer modelling in Solid-State Chemistry

Stone AJ, Misquitta AJ 2007. Int Rev Phys Chem 26:193-222.

Atom-atom potentials from ab initio calculations

Fernandes P, Shankland K, Florence AJ, Shankland N, Johnston A 2007. J Pharm Sci 96:1192-1202.

Solving molecular crystal structures from X-ray powder diffraction data: The challenges posed by gamma-carbamazepine and chlorothiazide N,N,-dimethylformamide (1/2) solvate.

Parkin A, Seaton CC, Blagden N, Wilson CC 2007. Cryst Growth Des 7:531-534.

Designing hydrogen bonds with temperature-dependent proton disorder: The effect of crystal environment.

Parkin A, Barr G, Dong W, Gilmore CG, Jayatilaka D, McKinnon JJ, Spackman MA, Wilson CC 2007. CrystEngComm 9:648-652.

Comparing entire crystal structures: structural genetic fingerprinting.

Middlemiss DS, Facchini M, Morrison CA, Wilson CC 2007. CrystEngComm1039/b703181e.

Small energy differences in molecular crystals: A first principles study of tautomerism and dynamics in benzoic acid derivatives.

Schmidtmann M, Gutmann MJ, Middlemiss DS, Wilson CC 2007. CrystEngComm1039/b709136m.

Towards proton transfer in hydrogen bonded molecular complexes: joint experimental and theoretical modelling and an energy scale for polymorphism.

Winkel K, Hage W, Loerting T, Price SL, Mayer E 2007. J Am Chem Soc 129:13863-13871

Carbonic Acid: from Poly-Amorphism to Polymorphism

Karamertzanis, P.G.; Pantelides, C.C. 2007. Molecular Physics 105:273-291.

Ab initio crystal structure prediction. II. Flexible molecules.

Emmerich W, Butchart B, Chen L, Wasserman B, Price SL 2006. Journal of Grid Computing 3:283-304.

Grid Service Orchestration using the Business Process Execution Language (BPEL)

Chong SY, Seaton CC, Kariuki BM, Tremayne M 2006. Acta Crystallogr B 62:864-874.

Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives

Chong, S. Y.; Tremayne, M. Chem.Commun. 2006, 4078-4080.

Combined optimization using cultural and differential evolution: application to crystal structure solution from powder diffraction data

Ahn, S.; Guo, F.; Kariuki, B. M.; Harris, K. D. M. J. Am. Chem. Soc. 2006, 128, 8441-8452.

Abundant Polymorphism in a System With Multiple Hydrogen-Bonding Opportunities: Oxalyl Dihydrazide.

Hulme, A. T.; Lancaster, R. W.; Cannon, H. F. CrystEngComm, 8(4), 309-312 (2006).

Clarification of the Crystalline Forms of Androsterone

T. van Mourik, P. G. Karamertzanis, S. L. Price, Journal of Physical Chemistry A, 110(1) 8-12 (2006)

Molecular Conformations and Relative Stabilities Can Be as Demanding of the Electronic Structure Method as Intermolecular Calculations

David, W. I. F.; Shankland, K.; Pulham, C. R.; Blagden, N.; Davey, P. R. J.; Song, M., Angew. Chem. ,Int. Edit. 44(43), 7032-7035 (2005)

Polymorphism in Benzamide

M. Rafilovich, J. Bernstein, R. K. Harris, D. C. Apperley, P. G. Karamertzanis, S. L. Price, Crystal Growth and Design, 5(6) 2197-2209 (2005).

Groth's Original Concomitant Polymorphs Revisited

G. M. Day, W. D. S. Motherwell, H. L. Ammon, S. X. M. Boerrigter, R. G. Della Valle, E. Venuti, A. Dzyabchenko, J. D. Dunitz, B. Schweizer, B. P. van Eijck, P. Erk, J. C. Facelli, V. E. Bazterra, M. B. Ferraro, D. W. M. Hoddman, F. J. J. Leusen, C. LIang, C. C. Pantelides, P. G. Karamertzanis, S. L. Price, T. C. Lewis, H. Nowell, A. Torrisi, H. A. Scheraga, Y. A. Arnautova, M. U. Schmidt, P. Verwer, Acta Crystallogr. B, 61(5), 511-527 (2005).

A third blind test of crystal structure prediction

Coombes, D. S., Catlow, C. R. A., Gale, J. D., Rohl, A. L., Price, S. L., Crystal Growth and Design, 5(3) 879-885 (2005).

Calculation of attachment energies and relative volume growth rates as an aid to polymorph prediction

A. J. Florence, N. Shankland, K. Shankland, W. I. F. David, E. Pidcock, X. Xu, A. Johnston, A. R. Kennedy, P. J. Cox, J. S. O. Evans, G. Steele, S. G. Cosgrove, and C. S. Frampton. Journal of Applied Crystallography 38 249-259 (2005)

Solving molecular crystal
structures from laboratory X-ray powder diffraction data with DASH: the state of
the art and challenges

M. Brunsteiner, A. G. Jones, F. Pratola, S. L. Price, S. J. R. Simons, Crystal Growth & Design 5(1) 3-16, 2005.

Toward a molecular understanding of crystal agglomeration

P.G. Karamertzanis, Ph.D. thesis, University of London, May 2004 pdf (11.5 MB) || zipped ps (7.9 MB)

Prediction of Crystal Structure of Molecular Solids

S. J. R. Simons, F. Pratola, A. G. Jones, M. Brunsteiner, S. L. Price, Particle and particle systems characterization, 21 276-283 (2004)

Towards a Fundamental Understanding of the Mechanics of Crystal Agglomeration: A Microscopic and Molecular Approach

P.G. Karamertzanis, C.C. Pantelides, Journal of Computational Chemistry, 26(3) 304-324 (2005)

Ab initio crystal structure prediction. I. Rigid Molecules

P.G. Karamertzanis, C.C. Pantelides, Molecular Simulation, 30(7) 413-436 (2004)

Optimal Site Charge Models for Molecular Electrostatic Potentials

Gray, A. E., Day. G. M., Leslie, M., Price, S. L., Special Issue of Molecular Physics in honour of Ruth Lynden-Bell, 102(9), 1067-1083 (2004)

Dynamics of rigid organic molecules: contrasting the phonon frequencies calculated by Molecular Dynamics with harmonic Lattice Dynamics for imidazole and 5-azauracil

Day, G. M., Price, S. L., Journal of the American Chemical Society, 125, 16434-16443 (2003)

A Nonempirical Anisotropic Atom-Atom Model Potential for Chlorobenzene Crystals

Lewis, T. C., Tocher, D. A., Day, G. M., and Price, S. L., CrystEngComm, 5(2), 3-9 (2003)

A computational and experimental search for polymorphs of parabanic acid - a salutary tale leading to the crystal structure of oxo-ureido-acetic acid methyl ester

Acta E structural reports

Fernandes P, Johnston A, Leech CK, Shankland K, David WIF, Florence AJ 2007. Acta Crystallogr , Sect E 63:o3956.

Hydroflumethiazide dimethyl sulfoxide disolvate.

Johnston A, Florence AJ, Fernandes P, Kennedy AR 2007. Acta Crystallogr , Sect E 63:O2422.

Chlorothiazide N,N-dimethylacetamidedisolvate.

Fernandes P, Bardin J, Johnston A, Florence AJ, Leech CK, David WIF, Shankland K 2007. Acta Crystallogr , Sect E 63:o4269.

Carbamazepine trifluoroacetic acid solvate.

Johnston A, Florence AJ, Kennedy AR 2007. Acta Crystallogr , Sect E 63:o4021.

Chlorothiazide formic acid solvate (1/2).

Johnston A, Florence AJ, Fernandes P, Shankland N, Kennedy AR 2007. Acta Crystallogr , Sect E 63:o3888-o3889.

10,11-Dihydrocarbamazepine-formamide solvate (1/1).

Johnston A, Florence AJ, Fernandes P, Shankland N, Kennedy AR 2007. Acta Crystallogr , Sect E 63:o1469-o1470.

10,11-Dihydrocarbamazepine formic acid solvate.

Johnston A, Florence AJ, Shankland K, Leech CK, Shankland N, Fernandes P 2007. Acta Crystallogr , Sect E 63:o3918-o3919.

10,11-Dihydrocarbamazepine-dimethyl sulfoxide (1/1).

Fernandes P, Leech CK, Johnston A, Shankland K, David WIF, Shankland N, Florence AJ 2007. Acta Crystallogr , Sect E 63:o3685.

(S)-Trichlormethiazide.

Fernandes P, Florence AJ, Shankland K, Karamertzanis PG, Hulme AT, Anandamanoharan RP 2007. Acta Crystallogr , Sect E 63:o202-o204.

Powder study of (R)-1-phenylethylammonium (R)-2-phenylbutyrate form 3.

Shankland K, Leech CK, Mohamed S, Barnett SA, Tocher DA 2007. Acta Crystallogr , Sect E 63:o3574.

7-Fluoroisatin-1,4-dioxane (1/1)

Mohamed S, Barnett SA, Tocher DA 2007. Acta Crystallogr, Sect E 63:o3575.

7-Fluoroisatin-dimethyl sulfoxide (1/1)

Mohamed S, Barnett SA, Tocher DA 2007. Acta Crystallogr, Sect E 63:o3576.

5-Fluoroisatin-dimethyl sufoxide (1/1)

Mohamed S, Barnett SA, Tocher DA 2007. Acta Crystallogr, Sect E 63:o3577.

5-Fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2(3H)-one

Fernandes P, Florence A, Shankland K, Karamertzanis PG, Hulme AT, Anandamanoharan P 2007. Acta Crystallographica Section E-Structure Reports Online 63:O247-O249.

Powder study of (R)-1-phenylethylammonium (R)-2-phenylbutyrate form 2.

Johnston A, Florence AJ, Fernandes P, Shankland N, Kennedy AR 2006. Acta Crystallographica Section E-Structure Reports Online 62:O5361-O5362.

10,11-Dihydrocarbamazepine-acetic acid (1/1).

Johnston A, Florence AJ, Kennedy AR 2006. Acta Crystallographica Section E-Structure Reports Online 62:O5169-O5171.

Hydrochlorothiazide N-methyl-2-pyrrolidone disolvate.

Hulme AT, Fernandes P, Florence A, Johnston A, Shankland K 2006. Acta Crystallographica Section E-Structure Reports Online 62:O3752-O3754.

Powder study of 3-azabicyclo[3.3.1]nonane-2,4-dione 1-methylnaphthalene hemisolvate.

Johnston A, Florence AJ, Kennedy AR 2006. Acta Crystallographica Section E-Structure Reports Online 62:O2926-O2928.

Hydrochlorothiazide N,N-dimethylacetamide disolvate.

Barnett SA, Pradon J, Lewis TC, Tocher DA 2006. Acta Crystallographica Section E-Structure Reports Online 62:O1662-O1663.

1-Chloro-3,4-dinitrobenzene-1,4-dioxane (1/1).

Johnston A, Florence AJ, Fernandes P, Kennedy AR 2007. Acta Crystallographica Section E 63:o2423.

Chlorothiazide dimethyl sulfoxide solvate.

Leech, C.K.; Florence, A.J.; Shankland, K.; Shankland, N.; Johnston, A. Acta Crystallogr , Sect E, 2007, 63:o675-o677.

10,11-Dihydrocarbamazepine (form III).

Leech, C.K.; Florence, A.J.; Shankland, K.; Shankland, N.; Johnston, A. Acta Crystallogr. , Sect. E, 2007, 63, o205-o206.

A low-temperature redetermination of cyheptamide

Hulme, A. T.; Fernandes, P.; Florence, A.; Johnston, A.; Shankland, K. Acta Crystallogr. , Sect. E 2006, 62, o3046-o3048.

Powder Study of 3-Azabicyclo[3.3.1]Nonane-2,4-Dione Form 2

Johnston, A.; Florence, A. J.; Kennedy, A. R. Acta Crystallogr., Sect. E 2006, 62, o2288-o2290.

Hydrochlorothiazide Dimethyl Sulfoxide Solvate.

Fernandes, P.; Florence, A. J.; Shankland, K.; Shankland, N.; Johnston, A. Acta Crystallogr. Sect. E 2006, 62, o2216-o2218.

Powder Study of Chlorothiazide N,N-Dimethyl-Formamide Solvate.

Johnston, A.; Florence, A. J.; Kennedy, A. R. Acta Crystallogr., Sect. E 2006, 62, o1730-o1732.

Hydrochlorothiazide N,N-Dimethylformamide Solvate.

Barnett, S. A., Hulme, A. T., & Tocher, D. A., Acta Cryst. C 62, o412-o415 (2006)

5-Fluorouracil and thymine from a crystalline solid solution

Hulme,A.T., Johnston,A., Florence,A.J. & Tocher,D.A., Acta Cryst. E 62(2), o545-o547 (2006).

3-Azabicyclo[3.3.1]nonane-2,4-dione-acetic acid (1/1)

Barnett, S. A., Johnston, A., Florence, A. J., Kennedy, A. R., Acta Cryst. E 61:o3666-o3667, 2005.

3,4-dichloro-1-nitrobenzene-1,4-dioxane (4/1)

Hulme, A. T., Tocher, D. A., Acta Cryst. E, 61(11), o3661-o3663 (2005).

5-fluorouracil-2,2,2-trifluoroethanol (1/1)

Florence, A. J., Johnston, A., Shankland, K., Acta Cryst. E, 61(9), o2974-o2977 (2005).

Powder study of hydrochlorothiazide-methyl acetate (1/1)

Florence, A. J., Johnston, A., Fernandes, P., Shankland, K., Stevens, H. N. E., Osmundsen, S., Mullen, A. B., Acta Cryst. E, 61(9), o2798-o2800 (2005).

Powder study of hydrochlorothiazide form II

Johnston, A., Florence, A. J. Kennedy, A. R., Acta Cryst. E, 61(8), o2573-o2575 (2005).

Hydrochlorothiazide-1,4-dioxane (1/1).

Johnston, A., Florence, A. J. Kennedy, A. R., Acta Cryst. E, 61(8), o2520-o2522 (2005).

Hydrochlorothiazide-aniline (1/1).

Barnett, S. A., Johnston, A., Florence, A. J. Kennedy, A. R., Acta Cryst. E, 61(7), o2318-o2319 (2005).

3,4-Dichloro-1-nitrobenzene-aniline (2/1).

Lewis, T. C., Tocher, D. A., Acta Cryst. E, 61(7), o2202-o2204 (2005).

A low-temperature determination of triethylene-diaminium dichloride dihydrate

Hulme, A. T., Tocher, D. A., Acta Cryst. E, 61(7) o2112-o2113 (2005).
Copyright © International Union of Crystallography
Acta Cryst. E61, o2112---o2113

4-Amino-5-fluoropyrimidin-2(1H)-one 2-amino-5-fluoropyrimidin-4(3H)-one water (1/1/1)

Lewis, T. C., Tocher, D. A., Acta Cryst. E, 61(7) o1985-o1986 (2005).
Copyright © International Union of Crystallography
Acta Cryst. E61, o1985---o1986

A low-temperature determination of butyramide

Johnston, A., Florence, A. J. Kennedy, A. R., Acta Cryst. E, 61(6), o1777-o1779 (2005).

Carbamazepine furfural hemisolvate.

Johnston, A., Florence, A. J., Kennedy, A. R., Acta Cryst. E, 61(5) o1509-o1511 (2005).

Carbamazepine N,N-dimethylformamide solvate

Lewis, T. C., Tocher, D. A., Acta Cryst. E, 61(4) o1052-o1054 (2005).
Copyright © International Union of Crystallography
Acta Cryst. E61, o1052---o1054

Redetermination of adeninium dichloride: the question of centrosymmetry

Lewis, T. C., Tocher, D. A., Acta Cryst. E, 61(4) o1023-o1025 (2005).
Copyright © International Union of Crystallography
Acta Cryst. E61, o1023---o1025

Redetermination of guaninium chloride dihydrate

Barnett, S. A., Hulme, A. T., Tocher, D. A., Acta Cryst. E 61(4):o857-o859 (2005).
Copyright © International Union of Crystallography
Acta Cryst. E61, o857---o859

A low-temperature redetermination of metaldehyde

Lewis, T. C., Tocher, D. A., Acta Cryst. E, 60(10) o1748-o1750 (2004).
Copyright © International Union of Crystallography
Acta Cryst. E60, o1748---o1750

Redetermination of 5,5-dihydroxybarbituric acid trihydrate (alloxan tetrahydrate)

Lewis, T. C., Tocher, D. A., Acta Cryst. E, 60(10) o1689-1690 (2004).
Copyright © International Union of Crystallography
Acta Cryst. E60, o1689---o1690

5,5-dihydroxybarbituric acid monohydrate (alloxan dihydrate)

Hulme, A. T., Tocher, D. A., Acta Cryst. E, 60(10) o1781-o1782 (2004).
Copyright © International Union of Crystallography
Acta Cryst. E60, o1781---o1782

5-Fluorouracil-1,4-dioxane (4/1)

Hulme, A. T., Tocher, D. A., Acta Cryst. E, 60(10) o1783-o1785 (2004).
Copyright © International Union of Crystallography
Acta Cryst. E60, o1783---o1785

5-Fluorouracil-dimethylformamide (2/1)

Hulme, A. T., Tocher, D. A., Acta Cryst. E, 60(10) o1786-o1787 (2004).
Copyright © International Union of Crystallography
Acta Cryst. E60, o1786---o1787

5-fluorouracil-dimethyl sulfoxide (1/1)

 

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