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Information card for entry 2311572
Preview
| Coordinates | 2311572.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | TrifluoroBromoacetophenone |
|---|---|
| Chemical name | 1-[3,5-Bis(trifluoromethyl)phenyl]-2-bromoethan-1-one |
| Formula | C10 H5 Br F6 O |
| Calculated formula | C10 H5 Br F6 O |
| SMILES | BrCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Title of publication | Crystal structure of 1-[3,5-bis-(tri-fluoro-meth-yl)phen-yl]-2-bromo-ethan-1-one. |
| Authors of publication | Chandrashekharappa, Sandeep; Bairagi, Keshab M.; Mohan, Mahendra K.; Mohanlall, Viresh; Kasumbwe, Kabange; Venugopala, Katharigatta N.; Nayak, Susanta K. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | Pt 6 |
| Pages of publication | 868 - 870 |
| a | 14.156 ± 0.005 Å |
| b | 5.0111 ± 0.0016 Å |
| c | 15.535 ± 0.005 Å |
| α | 90° |
| β | 104.316 ± 0.005° |
| γ | 90° |
| Cell volume | 1067.8 ± 0.6 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0719 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0916 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311572.cif |
| 245994 | 2019-12-25 | cif/ Adding structures of 2311572 via cif-deposit CGI script. |
2311572.cif |
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Users of the data should acknowledge the original authors of the
structural data.