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Information card for entry 2100268
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| Coordinates | 2100268.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Cyclobutanol |
|---|---|
| Formula | C4 H8 O |
| Calculated formula | C4 H8 O |
| SMILES | C1(O)CCC1 |
| Title of publication | The low-temperature and high-pressure crystal structures of cyclobutanol (C~4~H~7~OH) |
| Authors of publication | Dave Allan, D |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 4 |
| Pages of publication | 449 - 454 |
| a | 9.3312 ± 0.0015 Å |
| b | 13.642 ± 0.002 Å |
| c | 13.619 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1733.6 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 41 |
| Hermann-Mauguin space group symbol | A b a 2 |
| Hall space group symbol | A 2 -2ab |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 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.