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Information card for entry 2102143
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| Coordinates | 2102143.cif |
|---|---|
| Structure factors | 2102143.hkl |
| Original IUCr paper | HTML |
| Common name | 2-methyl-1,3-cyclohexanedione |
|---|---|
| Formula | C7 H10 O2 |
| Calculated formula | C7 H10 O2 |
| Title of publication | Conformational transformation coupled with the order‒disorder phase transition in 2-methyl-1,3-cyclohexanedione crystals |
| Authors of publication | Katrusiak, A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 5 |
| Pages of publication | 872 - 881 |
| a | 13.51 ± 0.003 Å |
| b | 13.69 ± 0.003 Å |
| c | 7.111 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1315.2 ± 0.5 Å3 |
| Cell temperature | 250 ± 0.5 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 72 |
| Hermann-Mauguin space group symbol | I b a m |
| Hall space group symbol | -I 2 2c |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for all reflections | 0.1379 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Goodness-of-fit parameter for all reflections | 1.027 |
| Goodness-of-fit parameter for significantly intense reflections | 1.144 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
structural data.