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Information card for entry 4513835
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| Coordinates | 4513835.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | pinacolone |
|---|---|
| Chemical name | 3,3-Dimethyl-2-butanone |
| Formula | C6 H12 O |
| Calculated formula | C6 H12 O |
| Title of publication | Singularities in Molecular Conformation |
| Authors of publication | Sobczak, Szymon; Katrusiak, Andrzej |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 11 |
| Pages of publication | 5530 - 5534 |
| a | 5.7409 ± 0.001 Å |
| b | 8.7209 ± 0.0016 Å |
| c | 7.0062 ± 0.0012 Å |
| α | 90° |
| β | 108.314 ± 0.019° |
| γ | 90° |
| Cell volume | 333 ± 0.11 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 3 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0737 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1677 |
| Weighted residual factors for all reflections included in the refinement | 0.1805 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 244843 (current) | 2019-12-02 | cif/4/51/38/ Updated bibliographic information in entries 4513829-4513836. |
4513835.cif |
| 177186 | 2016-03-04 | cif/ Adding structures of 4513829, 4513830, 4513831, 4513832, 4513833, 4513834, 4513835, 4513836 via cif-deposit CGI script. |
4513835.cif |
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Users of the data should acknowledge the original authors of the
structural data.