Information card for entry 4082133

Structure parameters

• Formula: C20 H49 B11 Na2 O4
• Calculated formula: C20 H47 B11 Na2 O4
• SMILES: [BH]12345[BH]678[BH]9%10[BH]%11%127[BH]718[BH]18%12[BH]%129%11[BH]9%11[BH]%132([BH]371[BH]8%129%13)[C]4%11([C]56%10C)C.[Na]([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)[O]1CCCC1
• 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: 16.7451 ± 0.0006 Å
• b: 16.7451 ± 0.0006 Å
• c: 11.4298 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3204.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.2361
• Weighted residual factors for all reflections included in the refinement: 0.2575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No