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Information card for entry 1519446
Preview
| Coordinates | 1519446.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H13 N3 O |
|---|---|
| Calculated formula | C14 H13 N3 O |
| SMILES | c1(ccncc1)C(=O)N/N=C(c1ccccc1)\C |
| Title of publication | Structural insights into the hexamorphic system of an isoniazid derivative |
| Authors of publication | Hean, D.; Gelbrich, T.; Griesser, U. J.; Michael, J. P.; Lemmerer, A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 28 |
| Pages of publication | 5143 |
| a | 10.2114 ± 0.0002 Å |
| b | 30.3315 ± 0.0007 Å |
| c | 8.2353 ± 0.0002 Å |
| α | 90° |
| β | 110.193 ± 0.001° |
| γ | 90° |
| Cell volume | 2393.92 ± 0.09 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 | 0.0532 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519446.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519446.cif |
| 143438 | 2015-07-10 | cif/ Updating files of 1519444, 1519445, 1519446, 1519447, 1519448, 1519449 Original log message: Adding full bibliography for 1519444--1519449.cif. |
1519446.cif |
| 135811 | 2015-05-09 | cif/ Adding structures of 1519444, 1519445, 1519446, 1519447, 1519448, 1519449 via cif-deposit CGI script. |
1519446.cif |
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Users of the data should acknowledge the original authors of the
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