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Information card for entry 2005124
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| Coordinates | 2005124.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (Bromodifluoromethyl)diphenylphosphine sulfide |
|---|---|
| Formula | C13 H10 Br F2 P S |
| Calculated formula | C13 H10 Br F2 P S |
| SMILES | BrC(P(=S)(c1ccccc1)c1ccccc1)(F)F |
| Title of publication | (Bromodifluoromethyl)diphenylphosphine Sulfide |
| Authors of publication | Jones, P. G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 7 |
| Pages of publication | 1793 - 1795 |
| a | 15.312 ± 0.005 Å |
| b | 10.3 ± 0.003 Å |
| c | 17.554 ± 0.005 Å |
| α | 90° |
| β | 93.68 ± 0.03° |
| γ | 90° |
| Cell volume | 2762.8 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for all reflections | 0.0856 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Goodness-of-fit parameter for all reflections | 1.065 |
| Goodness-of-fit parameter for significantly intense reflections | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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