Information card for entry 2005124

Structure parameters

• 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 ų
• 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