Information card for entry 7708788

Structure parameters

• Formula: C10 H28 B12 Br2 S
• Calculated formula: C10 H28 B12 Br2 S
• SMILES: [S](C)(C)[B]1(Br)[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(C1)CCCC
• 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: 10.2053 ± 0.0006 Å
• b: 10.4663 ± 0.0007 Å
• c: 11.7394 ± 0.0007 Å
• α: 90.808 ± 0.002°
• β: 111.709 ± 0.002°
• γ: 108.033 ± 0.002°
• Cell volume: 1095.95 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No