Control and Prediction of the Organic Solid State
The Database
The CPOSS database of computed crystal structures holds details of the hypothetical crystal structures generated in the computational searches carried out at UCL. The database and the associated dataportal containing the structures in .res format and the other input files are held and maintained on the National Grid Service by Kerstin Kleese's group at CCLRC Daresbury, who developed them as part of an E-Science project.
Typically, the following information is held for each structure.
- Name of molecule, formula, CSD REFCODES, IUPAC systematic name, common name
- Conformation used in the search, how this conformation was derived, energy difference from fully ab initio conformation
- Potential used in the search
- Cell parameters
- Space group
- Total lattice energy (for ranking likelihood of observing structures)
- Growth Volume Rates and Attachment Energies
- Lowest eigenvalue of shear, elastic stiffness
- Harmonic modes
Full details of the data stored and descriptions of how the calculations are made can be found in our full database information.
Information on hypothetical structures for the following molecules are currently available.
- (R)-1-phenylethylammonium (R)-2-phenylpropanoate
- (R)-1-phenylethylammonium (S)-2-phenylpropanoate
- 2,3-Dichloronitrobenzene
- 2,4-Dichloronitrobenzene
- 2,5-Dichloronitrobenzene
- 2,6-diamino-3,5-dinitro pyrazine
- 2,6-diamino-3,5-dinitropyridine-1-oxide
- 2,9-di-iodo-anthathrone
- 3,4-Dichloronitrobenzene
- 3,4-Dinitrochlorobenzene
- 3,5-Dichloronitrobenzene
- 3-azabicyclo[3.3.1]nonane-2,4-dione
- 3-Oxauracil
- 4-hydroxycoumarin
- 5-azauracil
- 5-azauracil monohydrate
- 5-chlorouracil
- 5-Fluoroisatin
- 6-Methoxy-coumarin
- 6-methyluracil
- 7-Fluoroisatin
- 7-hydroxycoumarin
- Adenine
- Alloxan
- Aspirin
- Azetidine
- Barbituric Acid
- Carbemazepine
- Chlorothalonil
- chlorothiazide
- Coumarin
- Cyanuric acid
- Cyclopentane
- Cytosine
- dihydrocarbamazepine
- equilin
- equilinin
- Fluorocytosine
- Fluorouracil
- Guanine
- Hydantoin
- hydrochlorothiazide
- Hydroxyazabenzotriazole
- Imidazole
- Iminodibenzyl
- Isobarbituric acid
- Isocytosine
- Parabanic acid
- phthalimide
- Piracetam
- Progesterone
- Tetrachlorobenzene
- Thymine
- Trinitrodibenzopyranone
- Urazole
- Uric acid
There are also a number of molecules that we have been asked to study as part of industrial collaboration. These cannot be listed above, but are included in our database.
This information and sets of .res or other results files are stored on CCLRC e-Science Centre dataportal and are available from Louise on request. In the past, we have provided information on hypothetical polymorphs to the following academic and industrial groups who have interests in forming new polymorphs, but have wanted to link up with our results to easy identification or validate our methods.
- Dr Colin Pulham, University of Edinburgh (piracetam)
- Transform Pharmaceuticals (aspirin)
- Dr Ashwini Nangia, University of Hyderabad (alloxan & cyanuric acid)
- Dr. C. Foces-Foces, Instituto de Quimica-Fisica Rocasolano - CSIC, Departamento de Cristalografia, Serrano 119, E-28006 Madrid, Spain (selected barbituric acid)
- Dr. Pete Wood, CCDC (4-aminobenzoic acid and its cocrystals)
Many groups have approached the CPOSS project with information on moleules that they have studied, and either have found another polymorph or think that other, unpublished polymorphs might exist. In these cases, they have contacted the project, and challenged us to "predict" the existence of these polymorphs. If you think that you have a compound that we might be able to predict the polymorph of, please have a look at the limitations of our search method, and contact us if the project is viable.
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© UCL Chemistry Department 2003. This page was last updated on 4 April, 2012. If you have any problems with this page please email the WebMaster