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Information card for entry 2006892
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| Coordinates | 2006892.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 1,12-dodecanediol |
|---|---|
| Formula | C12 H26 O2 |
| Calculated formula | C12 H26 O2 |
| SMILES | C(O)CCCCCCCCCCCO |
| Title of publication | 1,12-Dodecanediol |
| Authors of publication | Nakamura, Naotake; Setodoi, Shigetaka |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 12 |
| Pages of publication | 1883 - 1885 |
| a | 4.964 ± 0.003 Å |
| b | 5.19 ± 0.004 Å |
| c | 24.497 ± 0.003 Å |
| α | 90° |
| β | 90.75 ± 0.03° |
| γ | 90° |
| Cell volume | 631.1 ± 0.6 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.097 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for all reflections | 0.091 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Goodness-of-fit parameter for all reflections | 1.606 |
| Goodness-of-fit parameter for significantly intense reflections | 1.27 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.