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Information card for entry 8105168
Preview
| Coordinates | 8105168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H14 O |
|---|---|
| Calculated formula | C23 H14 O |
| SMILES | O=C(c1ccccc1)c1cc2ccc3cccc4ccc(c2c34)c1 |
| Title of publication | Crystal structure of 2-benzoylpyrene, C23H14O |
| Authors of publication | Li, Jing-Yang; Miao, Bao-Xi; Zhao, Yun; Zhang, Li-Fang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 3 |
| Pages of publication | 547 - 549 |
| a | 12.931 ± 0.003 Å |
| b | 10.486 ± 0.002 Å |
| c | 23.004 ± 0.005 Å |
| α | 90° |
| β | 104.8 ± 0.03° |
| γ | 90° |
| Cell volume | 3015.7 ± 1.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0755 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.1375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275101 (current) | 2022-05-06 | cif/ Adding structures of 8105168 via cif-deposit CGI script. |
8105168.cif |
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Users of the data should acknowledge the original authors of the
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