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CIF Information Card
Information card for 2015262
2015261 << 2015262 >> 2015263Preview
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Coordinates |
2015262.cif |
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Original IUCr paper |
HTML |
Structure parameters
| Chemical name | trans-1,4-diprop-2-ynylcyclohexane-1,4-diol hydrate |
| Formula | - C12 H18 O3 - |
| Calculated formula | - C12 H18 O3 - |
| Title of publication | C≡C—H systems as hydrogen-bond donors and acceptors: <i>trans</i>-1,2-diethynylcyclohexane-1,2-diol and <i>trans</i>-1,4-diprop-2-ynylcyclohexane-1,4-diol monohydrate |
| Authors of publication | Hamann, Uwe; Kämpen, Jan; Bubenitschek, Peter; Hopf, Henning; Jones, Peter G. |
| Journal of publication | Acta Crystallographica, Section C |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 4 |
| Pages of publication | o178 - o181 |
| a | 6.6112 ± 0.0018 Å |
| b | 7.2474 ± 0.0019 Å |
| c | 12.577 ± 0.003 Å |
| α | 93.384 ± 0.016° |
| β | 102.41 ± 0.016° |
| γ | 102.309 ± 0.016° |
| Cell volume | 571.5 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| Hermann-Mauguin symmetry space group | P -1 |
| Residual factor for all reflections | 0.0373 |
| Residual factor for observed reflections | 0.034 |
| Weighted residual factors for the observed reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for observed reflections | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |