Information card for entry 2007276

Structure parameters

• 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 ų
• 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