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Information card for entry 2203315
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| Coordinates | 2203315.cif |
|---|---|
| Structure factors | 2203315.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Diacetyl-1,2,4-triazolin-5-one |
|---|---|
| Formula | C6 H7 N3 O3 |
| Calculated formula | C6 H7 N3 O3 |
| Title of publication | 1,4-Diacetyl-1,2,4-triazolin-5-one |
| Authors of publication | Crockett, Rowena; Forrester, Alexander R.; Howie, R. Alan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 3 |
| Pages of publication | o460 - o461 |
| a | 6.572 ± 0.003 Å |
| b | 6.199 ± 0.003 Å |
| c | 9.463 ± 0.003 Å |
| α | 90° |
| β | 104.54 ± 0.03° |
| γ | 90° |
| Cell volume | 373.2 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0526 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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