Information card for entry 4133477

Structure parameters

• Formula: C18 H28 B10
• Calculated formula: C18 H28 B10
• SMILES: [C]1234([C]567(c8ccccc8)[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[B]%11%102(C(C)(C)C)[BH]291[BH]168[BH]734[BH]5%1121)c1ccccc1
• 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: 8.9801 ± 0.0003 Å
• b: 10.7996 ± 0.0004 Å
• c: 12.6811 ± 0.0004 Å
• α: 112.362 ± 0.0013°
• β: 97.0307 ± 0.0013°
• γ: 106.717 ± 0.0012°
• Cell volume: 1051.3 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No