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Information card for entry 2100564
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| Coordinates | 2100564.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C4 H10 O |
|---|---|
| Calculated formula | C4 H10 O |
| SMILES | OC(C)(C)C |
| Title of publication | Hexamer formation in tertiary butyl alcohol (2-methyl-2-propanol, C~4~H~10~O) |
| Authors of publication | P. A. McGregor; D. R. Allan; S. Parsons; S. J. Clark |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 4 |
| Pages of publication | 599 - 605 |
| a | 18.0946 ± 0.0013 Å |
| b | 18.0946 ± 0.0013 Å |
| c | 8.4041 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2383 ± 0.4 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 147 |
| Hermann-Mauguin space group symbol | P -3 |
| Hall space group symbol | -P 3 |
| Residual factor for all reflections | 0.057 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1221 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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.