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Information card for entry 7210019
Preview
| Coordinates | 7210019.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H17 N5 O6 |
|---|---|
| Calculated formula | C16 H17 N5 O6 |
| SMILES | O=C(O)/C=C/C(=O)O.n1ccc(C(=O)NN)cc1.O=C(c1cccnc1)N |
| Title of publication | Novel solid forms of the anti-tuberculosis drug, Isoniazid: ternary and polymorphic cocrystals |
| Authors of publication | Aitipamula, Srinivasulu; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 29 |
| Pages of publication | 5877 |
| a | 5.0595 ± 0.001 Å |
| b | 17.246 ± 0.003 Å |
| c | 19.056 ± 0.004 Å |
| α | 90° |
| β | 97.25 ± 0.03° |
| γ | 90° |
| Cell volume | 1649.5 ± 0.6 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1548 |
| Weighted residual factors for all reflections included in the refinement | 0.1595 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.184 |
| 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. |
7210019.cif |
| 180431 | 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 7/21/00. |
7210019.cif |
| 86903 | 2013-07-12 | cif/ Adding structures of 7210015, 7210016, 7210017, 7210018, 7210019, 7210020 via cif-deposit CGI script. |
7210019.cif |
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Users of the data should acknowledge the original authors of the
structural data.