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Information card for entry 2021066
Preview
| Coordinates | 2021066.cif |
|---|---|
| Structure factors | 2021066.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,4'-Dimethylbenzophenone |
|---|---|
| Formula | C15 H14 O |
| Calculated formula | C15 H14 O |
| SMILES | C(=O)(c1ccc(cc1)C)c1ccc(cc1)C |
| Title of publication | Prevalent polymorphism in benzophenones |
| Authors of publication | Soqaka, Antonia A.; Esterhuysen, Catharine; Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| a | 12.1952 ± 0.001 Å |
| b | 7.8601 ± 0.0007 Å |
| c | 12.0734 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1157.3 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0501 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1246 |
| Weighted residual factors for all reflections included in the refinement | 0.1296 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.56086 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021066.cif 2021066.hkl |
| 206981 | 2018-03-16 | cif/ hkl/ Adding structures of 2021063, 2021064, 2021065, 2021066, 2021067 via cif-deposit CGI script. |
2021066.cif 2021066.hkl |
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Users of the data should acknowledge the original authors of the
structural data.