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Information card for entry 4504936
Preview
| Coordinates | 4504936.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 N8 O8 |
|---|---|
| Calculated formula | C18 H22 N8 O8 |
| SMILES | c12c(N(C(=O)N(C1=O)C)C)ncn2C.C(=O)(O)C(=O)O.c12c(N(C(=O)N(C1=O)C)C)ncn2C |
| Title of publication | Pharmaceutical Cocrystallization: Engineering a Remedy for Caffeine Hydration |
| Authors of publication | Trask, Andrew V.; Motherwell, W. D. Samuel; Jones, William |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | 1013 |
| a | 4.4143 ± 0.0001 Å |
| b | 14.7701 ± 0.0005 Å |
| c | 15.9119 ± 0.0006 Å |
| α | 90° |
| β | 96.485 ± 0.001° |
| γ | 90° |
| Cell volume | 1030.81 ± 0.06 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504936.cif |
| 179584 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/49. |
4504936.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504936.cif |
| 50060 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504936, 4504937, 4504938, 4504939, 4504940 via cif-deposit CGI script. |
4504936.cif |
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Users of the data should acknowledge the original authors of the
structural data.