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Information card for entry 2005182
Preview
| Coordinates | 2005182.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C12 H11 N3 O4 |
|---|---|
| Calculated formula | C12 H11 N3 O4 |
| SMILES | CC(=O)N1N(C(=O)C)C(=O)N(C1=O)c1ccccc1 |
| Title of publication | 1,2-Diacetyl-4-phenyl-1,2,4-triazolidine-3,5-dione |
| Authors of publication | Singh, P.; Izydore, R. A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 7 |
| Pages of publication | 1817 - 1820 |
| a | 11.002 ± 0.004 Å |
| b | 12.962 ± 0.005 Å |
| c | 13.643 ± 0.006 Å |
| α | 103.94 ± 0.03° |
| β | 92.1 ± 0.03° |
| γ | 97.31 ± 0.03° |
| Cell volume | 1868.4 ± 1.3 Å3 |
| Cell temperature | 298 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 significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.078 |
| Goodness-of-fit parameter for significantly intense reflections | 1.3 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.