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Information card for entry 2244134
Preview
| Coordinates | 2244134.cif |
|---|---|
| Structure factors | 2244134.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,6-Diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile |
|---|---|
| Formula | C13 H9 N5 O |
| Calculated formula | C13 H9 N5 O |
| SMILES | c1(=O)c(c(c(c(n1N)N)C#N)c1ccccc1)C#N |
| Title of publication | Crystal structures and Hirshfeld surface analyses of 2-amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile hemihydrate and 1,6-diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile |
| Authors of publication | Naghiyev, Farid N.; Khrustalev, Victor N.; Venskovsky, Nikolai U.; Tereshina, Tatiana A.; Khalilov, Ali N.; Akkurt, Mehmet; Bhattarai, Ajaya; Mamedov, İbrahim G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 8 |
| a | 8.6444 ± 0.0001 Å |
| b | 8.9104 ± 0.0002 Å |
| c | 16.0902 ± 0.0002 Å |
| α | 79.196 ± 0.001° |
| β | 86.485 ± 0.001° |
| γ | 69.003 ± 0.002° |
| Cell volume | 1136.52 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0438 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.1146 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276957 (current) | 2022-07-27 | cif/ hkl/ Adding structures of 2244133, 2244134 via cif-deposit CGI script. |
2244134.cif 2244134.hkl |
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