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Information card for entry 2021065
Preview
| Coordinates | 2021065.cif |
|---|---|
| Structure factors | 2021065.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,4'-Dimethylbenzophenone |
|---|---|
| Formula | C15 H14 O |
| Calculated formula | C15 H14 O |
| SMILES | O=C(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 | 9.4796 ± 0.0014 Å |
| b | 9.4796 ± 0.0014 Å |
| c | 11.164 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 868.8 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 154 |
| Hermann-Mauguin space group symbol | P 32 2 1 |
| Hall space group symbol | P 32 2" |
| Residual factor for all reflections | 0.0533 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2021065.cif 2021065.hkl |
| 206981 | 2018-03-16 | cif/ hkl/ Adding structures of 2021063, 2021064, 2021065, 2021066, 2021067 via cif-deposit CGI script. |
2021065.cif 2021065.hkl |
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Users of the data should acknowledge the original authors of the
structural data.