Information card for entry 4133479

Structure parameters

• Formula: C9 H18 B10
• Calculated formula: C9 H18 B10
• SMILES: [CH]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[B]%11%102(Cc2ccccc2)[BH]291[BH]168[BH]734[BH]5%1121
• Title of publication: Regioselective Nucleophilic Alkylation/Arylation of B-H Bonds in o-Carboranes: An Alternative Method for Selective Cage Boron Functionalization.
• Authors of publication: Tang, Cen; Zhang, Jiji; Zhang, Jie; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 48
• Pages of publication: 16423 - 16427
• a: 11.9901 ± 0.0009 Å
• b: 13.1211 ± 0.0011 Å
• c: 9.2461 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1454.63 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No