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Information card for entry 2102139
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| Coordinates | 2102139.cif |
|---|---|
| Structure factors | 2102139.hkl |
| Original IUCr paper | HTML |
| Common name | 2-methyl-1,3-cyclohexanedione |
|---|---|
| Formula | C7 H10 O2 |
| Calculated formula | C7 H10 O2 |
| SMILES | OC1=C(C)C(=O)CCC1 |
| 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 | 13.472 ± 0.004 Å |
| b | 13.692 ± 0.004 Å |
| c | 7.062 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1302.6 ± 0.7 Å3 |
| Cell temperature | 225 ± 0.2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.1474 |
| Residual factor for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections | 0.2724 |
| Weighted residual factors for significantly intense reflections | 0.2296 |
| Goodness-of-fit parameter for all reflections | 1.171 |
| Goodness-of-fit parameter for significantly intense reflections | 1.248 |
| Diffraction radiation wavelength | 0.71073 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.