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Information card for entry 7212475
Preview
| Coordinates | 7212475.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Theoph methyl gal cocrystal |
|---|---|
| Formula | C15 H16 N4 O7 |
| Calculated formula | C15 H16 N4 O7 |
| SMILES | O=C1N(C(=O)c2[nH]cnc2N1C)C.Oc1cc(cc(O)c1O)C(=O)OC |
| Title of publication | Understanding the relationship between crystal structure, plasticity and compaction behaviour of theophylline, methyl gallate, and their 1 : 1 co-crystal |
| Authors of publication | Chattoraj, Sayantan; Shi, Limin; Sun, Changquan Calvin |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 2466 |
| a | 10.2745 ± 0.0007 Å |
| b | 10.1246 ± 0.0007 Å |
| c | 14.8789 ± 0.001 Å |
| α | 90° |
| β | 98.865 ± 0.002° |
| γ | 90° |
| Cell volume | 1529.29 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0954 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1579 |
| Weighted residual factors for all reflections included in the refinement | 0.1855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| 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. |
7212475.cif |
| 180455 | 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 7/21/24. |
7212475.cif |
| 93040 | 2014-01-12 | cif/ Adding structures of 7212475, 7212476 via cif-deposit CGI script. |
7212475.cif |
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Users of the data should acknowledge the original authors of the
structural data.