Information card for entry 4132132

Structure parameters

• Formula: C49 H84 B11 Br N4 Na O2.5 Si2
• Calculated formula: C49 H84 B11 Br N4 Na O2.5 Si2
• SMILES: [BH]123[BH]456[BH]789[BH]%10%11C%12([BH]%13%141[BH]124[BH]257[BH]49%10[BH]%11%12%13[BH]%14124)[Si]1(N(C(C)(C)C)C(=[N+]1C(C)(C)C)c1ccccc1)B([Si]1(C368)[N+](=C(N1C(C)(C)C)c1ccccc1)C(C)(C)C)Br.C1OCCC1.[Na][O]1CCCC1.O1CCCC1.c1(ccccc1)C
• Title of publication: Borylene Insertion into Cage B-H Bond: A Route to Electron-Precise B-B Single Bond.
• Authors of publication: Wang, Hao; Zhang, Jiji; Lee, Hung Kay; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 11
• Pages of publication: 3888 - 3891
• a: 13.0602 ± 0.0003 Å
• b: 33.657 ± 0.0008 Å
• c: 15.015 ± 0.0004 Å
• α: 90°
• β: 113.3 ± 0.0012°
• γ: 90°
• Cell volume: 6061.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No