Information card for entry 2007275

Structure parameters

• Chemical name: 1-phenyl-2,5-dibromo-3,4-dimethyl-2,5-dihydrophosphole sulfide
• Formula: C12 H13 Br2 P S
• Calculated formula: C12 H13 Br2 P S
• SMILES: Br[C@H]1P(=S)([C@@H](Br)C(=C1C)C)c1ccccc1
• 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: 7.843 ± 0.001 Å
• b: 26.024 ± 0.003 Å
• c: 14.003 ± 0.002 Å
• α: 90°
• β: 96.95 ± 0.02°
• γ: 90°
• Cell volume: 2837.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0908
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections: 0.1495
• Weighted residual factors for significantly intense reflections: 0.1416
• Goodness-of-fit parameter for all reflections: 1.193
• Goodness-of-fit parameter for significantly intense reflections: 1.531
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No