Information card for entry 7701477

Structure parameters

• Formula: C7 H6 Br P S2
• Calculated formula: C7 H6 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: 8.1065 ± 0.0005 Å
• b: 8.4575 ± 0.0005 Å
• c: 13.4463 ± 0.0008 Å
• α: 90°
• β: 93.273 ± 0.006°
• γ: 90°
• Cell volume: 920.38 ± 0.1 ų
• Cell temperature: 423 ± 2 K
• Ambient diffraction temperature: 423 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No