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Information card for entry 2022749
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| Coordinates | 2022749.cif |
|---|---|
| Structure factors | 2022749.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,6-Diamino-2-oxo-4-(thiophen-2-yl)-1,2-dihydropyridine-3,5-dicarbonitrile |
|---|---|
| Formula | C11 H7 N5 O S |
| Calculated formula | C11 H7 N5 O S |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 1,6-diamino-2-oxo-4-(thiophen-2-yl)-1,2-dihydropyridine-3,5-dicarbonitrile |
| Authors of publication | Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Kerimli, Fuad Sh.; Mamedov, İbrahim G. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 5 |
| Pages of publication | 494 - 498 |
| a | 8.94782 ± 0.0001 Å |
| b | 9.03908 ± 0.00009 Å |
| c | 14.87299 ± 0.00018 Å |
| α | 90.9441 ± 0.0009° |
| β | 104.12 ± 0.001° |
| γ | 111.745 ± 0.001° |
| Cell volume | 1075.92 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284372 (current) | 2023-06-06 | cif/ Updating files of 2022749 Original log message: Adding full bibliography for 2022749.cif. |
2022749.cif 2022749.hkl |
| 282794 | 2023-04-22 | cif/ hkl/ Adding structures of 2022749 via cif-deposit CGI script. |
2022749.cif 2022749.hkl |
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Users of the data should acknowledge the original authors of the
structural data.