Information card for entry 4133478

Structure parameters

• Formula: C17 H30 B10
• Calculated formula: C17 H30 B10
• SMILES: [C]1234([C]567(C#Cc8ccccc8)[B]891(C(C)C)[BH]1%102[BH]2%113[B]345(C(C)C)[BH]45%11[BH]%11%102[BH]281[BH]179[BH]634[BH]5%1121)C
• 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: 10.227 ± 0.0005 Å
• b: 7.9359 ± 0.0003 Å
• c: 26.7561 ± 0.0013 Å
• α: 90°
• β: 91.4085 ± 0.0016°
• γ: 90°
• Cell volume: 2170.88 ± 0.17 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• 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: 0.1095
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No