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Information card for entry 2002947
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| Coordinates | 2002947.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3,4,5-trimethylpyrazole |
|---|---|
| Formula | C6 H10 N2 |
| Calculated formula | C6 H12 N2 |
| Title of publication | 3(5),4-Dimethyl- and 3,4,5-trimethylpyrazole at 200K. X-ray crystallography and quantum-chemical analysis |
| Authors of publication | Infantes, L.; Foces-Foces, C.; Elguero,J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 3 |
| Pages of publication | 441 - 447 |
| a | 14.1911 ± 0.0009 Å |
| b | 8.252 ± 0.0006 Å |
| c | 16.7382 ± 0.0019 Å |
| α | 90° |
| β | 90.696 ± 0.009° |
| γ | 90° |
| Cell volume | 1960 ± 0.3 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for all reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.054 |
| Goodness-of-fit parameter for all reflections | 0.913 |
| Goodness-of-fit parameter for significantly intense reflections | 0.887 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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