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Information card for entry 2242901
Preview
| Coordinates | 2242901.cif |
|---|---|
| Structure factors | 2242901.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Bromo-4-[2-(4-chlorophenyl)ethyl]benzene |
|---|---|
| Formula | C14 H12 Br2 |
| Calculated formula | C14 H12 Br2 |
| SMILES | Brc1ccc(cc1)CCc1ccc(Br)cc1 |
| Title of publication | 1-Chloro-4-[2-(4-chlorophenyl)ethyl]benzene and its bromo analogue: crystal structure, Hirshfeld surface analysis and computational chemistry |
| Authors of publication | Jotani, Mukesh M.; Lee, See Mun; Lo, Kong Mun; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 623 - 630 |
| a | 10.8761 ± 0.0002 Å |
| b | 7.5157 ± 0.0001 Å |
| c | 15.6131 ± 0.0003 Å |
| α | 90° |
| β | 106.177 ± 0.001° |
| γ | 90° |
| Cell volume | 1225.71 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.038 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.055 |
| Weighted residual factors for all reflections included in the refinement | 0.0583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242901.cif 2242901.hkl |
| 214626 | 2019-04-13 | cif/ hkl/ Adding structures of 2242900, 2242901 via cif-deposit CGI script. |
2242901.cif 2242901.hkl |
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Users of the data should acknowledge the original authors of the
structural data.