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Information card for entry 2242583
Preview
| Coordinates | 2242583.cif |
|---|---|
| Structure factors | 2242583.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(4-Acetyl-5-methyl-1<i>H</i>-1,2,3-triazol-1-yl)benzonitrile |
|---|---|
| Formula | C12 H10 N4 O |
| Calculated formula | C12 H10 N4 O |
| SMILES | O=C(c1nnn(c1C)c1ccc(cc1)C#N)C |
| Title of publication | 4-(4-Acetyl-5-methyl-1<i>H</i>-1,2,3-triazol-1-yl)benzonitrile: crystal structure and Hirshfeld surface analysis |
| Authors of publication | Zukerman-Schpector, Julio; Dias, Cássio da S.; Schwab, Ricardo S.; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1195 - 1200 |
| a | 11.8533 ± 0.0005 Å |
| b | 6.8299 ± 0.0003 Å |
| c | 14.7329 ± 0.0006 Å |
| α | 90° |
| β | 107.477 ± 0.001° |
| γ | 90° |
| Cell volume | 1137.67 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0485 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.122 |
| Weighted residual factors for all reflections included in the refinement | 0.1264 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| 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. |
2242583.cif 2242583.hkl |
| 209709 | 2018-08-15 | cif/ hkl/ Adding structures of 2242583 via cif-deposit CGI script. |
2242583.cif 2242583.hkl |
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Users of the data should acknowledge the original authors of the
structural data.