Information card for entry 4082139

Structure parameters

• Formula: C4 H18 B12
• Calculated formula: C4 H18 B12
• SMILES: [C]1234(C)[BH]5678[C]9%10%11(C)[BH]%1215[BH]153[BH]3%10%12[BH]%10%12%11[BH]%1169[BH]697[BH]728[BH]289[BH]%10%116[BH]53%128[BH]4172
• Title of publication: Synthesis and Characterization of 14-Vertex Carboranes
• Authors of publication: Zhang, Jian; Zheng, Fangrui; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7399
• a: 21.114 ± 0.003 Å
• b: 16.368 ± 0.002 Å
• c: 14.3131 ± 0.0019 Å
• α: 90°
• β: 97.043 ± 0.003°
• γ: 90°
• Cell volume: 4909.2 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.2302
• 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