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Information card for entry 7215951
Preview
| Coordinates | 7215951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Theophylline, 3,5-Dihydroxybenzoic acid cocrystal |
|---|---|
| Formula | C14 H14 N4 O6 |
| Calculated formula | C14 H14 N4 O6 |
| SMILES | O=C1N(C)C(=O)c2[nH]cnc2N1C.OC(=O)c1cc(O)cc(O)c1 |
| Title of publication | Hydrogen bond synthon competition in the stabilization of theophylline cocrystals |
| Authors of publication | Sarma, Bipul; Saikia, Basanta |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 22 |
| Pages of publication | 4753 |
| a | 7.3213 ± 0.0002 Å |
| b | 8.0238 ± 0.0002 Å |
| c | 12.6902 ± 0.0002 Å |
| α | 81.646 ± 0.001° |
| β | 85.601 ± 0.001° |
| γ | 82.156 ± 0.001° |
| Cell volume | 729.44 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1381 |
| Weighted residual factors for all reflections included in the refinement | 0.1646 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215951.cif |
| 180490 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/59. |
7215951.cif |
| 113860 | 2014-05-16 | cif/ Adding structures of 7215947, 7215948, 7215949, 7215950, 7215951, 7215952, 7215953 via cif-deposit CGI script. |
7215951.cif |
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Users of the data should acknowledge the original authors of the
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