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Information card for entry 8107228
Preview
| Coordinates | 8107228.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H23 Br O2 |
|---|---|
| Calculated formula | C25 H23 Br O2 |
| SMILES | Brc1ccccc1C(CC(=O)c1ccc(cc1)C)CC(=O)c1ccc(cc1)C |
| Title of publication | The crystal structure of 3-(2-bromophenyl)-1,5-di-p-tolylpentane-1,5-dione, C25H23BrO2 |
| Authors of publication | Liu, Wanxing; Dai, Yifan; Shen, Guodong |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 5 |
| Pages of publication | 829 - 831 |
| a | 9.6229 ± 0.0007 Å |
| b | 21.7953 ± 0.0016 Å |
| c | 10.9104 ± 0.0006 Å |
| α | 90° |
| β | 109.33 ± 0.007° |
| γ | 90° |
| Cell volume | 2159.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0822 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283921 (current) | 2023-05-22 | cif/ Adding structures of 8107228 via cif-deposit CGI script. |
8107228.cif |
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Users of the data should acknowledge the original authors of the
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