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Information card for entry 2241155
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| Coordinates | 2241155.cif |
|---|---|
| Structure factors | 2241155.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Nitro-<i>N</i>-[(pyridin-2-yl)methylidene]aniline |
|---|---|
| Formula | C12 H9 N3 O2 |
| Calculated formula | C12 H9 N3 O2 |
| SMILES | O=N(=O)c1ccc(/N=C/c2ncccc2)cc1 |
| Title of publication | Crystal structure of 4-nitro-<i>N</i>-[(pyridin-2-yl)methylidene]aniline |
| Authors of publication | Saphu, Watcharin; Chainok, Kittipong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o760 |
| a | 3.8573 ± 0.0008 Å |
| b | 20.334 ± 0.004 Å |
| c | 13.629 ± 0.003 Å |
| α | 90° |
| β | 90.57 ± 0.03° |
| γ | 90° |
| Cell volume | 1068.9 ± 0.4 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.1347 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.963 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241155.cif 2241155.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241155.cif 2241155.hkl |
| 158402 | 2015-09-26 | cif/ hkl/ Adding structures of 2241155 via cif-deposit CGI script. |
2241155.cif 2241155.hkl |
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Users of the data should acknowledge the original authors of the
structural data.