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Information card for entry 2007276
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| Coordinates | 2007276.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1-phenyl-2-bromo-3,4-dimethylphosphole sulfide |
|---|---|
| Formula | C12 H12 Br P S |
| Calculated formula | C12 H12 Br P S |
| SMILES | BrC1=C(C(=CP1(=S)c1ccccc1)C)C |
| Title of publication | Key Intermediates in the Synthesis of 2,2'-Biphosphole |
| Authors of publication | Tissot, Olivier; Gouygou, Maryse; Daran, Jean-Claude; Balavoine, Gilbert |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 5 |
| Pages of publication | 676 - 679 |
| a | 7.3535 ± 0.0015 Å |
| b | 7.9457 ± 0.0017 Å |
| c | 11.731 ± 0.002 Å |
| α | 92.61 ± 0.02° |
| β | 96.96 ± 0.02° |
| γ | 109.53 ± 0.02° |
| Cell volume | 638.5 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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