Information card for entry 7708789

Structure parameters

• Formula: C12 H30 B12 Br2 S
• Calculated formula: C12 H30 B12 Br2 S
• SMILES: BrB1[C]2345[C]678([BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)[B](Br)(C(=C1CCC)CCC)[S](C)C
• Title of publication: Diboration of Alkenes and Alkynes with a Carborane-Fused Four-Membered Boracycle Bearing an Electron-Precise B-B Bond
• Authors of publication: Zhong, Minling; Zhang, Jie; Lu, Zhenpin; Xie, Zuowei
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 9.8716 ± 0.0005 Å
• b: 26.4281 ± 0.0015 Å
• c: 9.6977 ± 0.0005 Å
• α: 90°
• β: 114.193 ± 0.001°
• γ: 90°
• Cell volume: 2307.8 ± 0.2 ų
• Cell temperature: 274 ± 2 K
• Ambient diffraction temperature: 274 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No