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Information card for entry 2100481
Preview
| Coordinates | 2100481.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | rac-1,2-dicyclohexylethane-1,2-diol |
|---|---|
| Formula | C14 H26 O2 |
| Calculated formula | C14 H26 O2 |
| Title of publication | S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule |
| Authors of publication | Patrick, Brian O.; Brock, Carolyn Pratt |
| Journal of publication | Acta Crystallographica, Section B: Structural Science |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 3 |
| Pages of publication | 488 - 497 |
| a | 23.153 ± 0.005 Å |
| b | 11.852 ± 0.003 Å |
| c | 10.926 ± 0.002 Å |
| α | 90° |
| β | 104.64 ± 0.02° |
| γ | 90° |
| Cell volume | 2900.9 ± 1.1 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.091 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for significantly intense reflections | 0.189 |
| Weighted residual factors for all reflections included in the refinement | 0.208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
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