Information card for entry 4132131

Structure parameters

• Formula: C40 H72 B11 N4 Na O2 Si2
• Calculated formula: C40 H72 B11 N4 Na O2 Si2
• SMILES: [B]1234[BH]567[BH]89%10[BH]%11%12%13[C]379[Si]3([N](C(C)(C)C)=C(N3C(C)(C)C)c3ccccc3)[BH]4[Si]3([C]4%11[BH]791[BH]125[BH]268[BH]5%10%12[BH]%1347[BH]9125)[N](=C(N3C(C)(C)C)c1ccccc1)C(C)(C)C.[Na]([O]1CCCC1)[O]1CCCC1
• 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: 10.542 ± 0.005 Å
• b: 15.037 ± 0.007 Å
• c: 17.602 ± 0.009 Å
• α: 80.603 ± 0.014°
• β: 77.248 ± 0.015°
• γ: 79.736 ± 0.015°
• Cell volume: 2655 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1498
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2027
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No