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Information card for entry 2022850
Preview
| Coordinates | 2022850.cif |
|---|---|
| Structure factors | 2022850.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>)-1-(4-Bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one |
|---|---|
| Formula | C16 H13 Br O |
| Calculated formula | C16 H13 Br O |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (2E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one |
| Authors of publication | Akkurt, Mehmet; Naghiyev, Farid N.; Khrustalev, Victor N.; Asadov, Khammed A.; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 9 |
| Pages of publication | 847 - 851 |
| a | 3.942 Å |
| b | 11.5915 ± 0.0002 Å |
| c | 28.0387 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1281.19 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0219 |
| Residual factor for significantly intense reflections | 0.0215 |
| Weighted residual factors for significantly intense reflections | 0.0522 |
| Weighted residual factors for all reflections included in the refinement | 0.0524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285925 (current) | 2023-08-31 | cif/ hkl/ Adding structures of 2022850 via cif-deposit CGI script. |
2022850.cif 2022850.hkl |
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Users of the data should acknowledge the original authors of the
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