Information card for entry 7701478

Structure parameters

• Formula: C6 H4 Br P S2
• Calculated formula: C6 H4 Br P S2
• Title of publication: Structure-property-reactivity studies on dithiaphospholes
• Authors of publication: Ould, Darren; Tran, Thao Thi-Phuong; Rawson, Jeremy Michael; Melen, Rebecca
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 8.9636 ± 0.0005 Å
• b: 9.1854 ± 0.0007 Å
• c: 11.384 ± 0.001 Å
• α: 69.213 ± 0.007°
• β: 73.956 ± 0.006°
• γ: 78.555 ± 0.005°
• Cell volume: 836.88 ± 0.12 ų
• Cell temperature: 423 ± 2 K
• Ambient diffraction temperature: 423 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No