Information card for entry 1553055

Structure parameters

• Formula: C27 H43 B11 N2
• Calculated formula: C27 H43 B11 N2
• SMILES: N1(C(N(C=C1)c1c(cc(cc1C)C)C)=[BH]123[BH]45[C]678[C]9%10(CCCC6)[BH]6%118[BH]8%1247[BH]415[BH]158[BH]76%12[BH]685[BH]241[BH]3%108[BH]9%1176)c1c(cc(cc1C)C)C
• Title of publication: Reaction of N-heterocyclic carbenes with 13-vertex closo-carboranes: synthesis and structural characterization of zwitterionic salts of 13-vertex nido-carboranes
• Authors of publication: Zheng, Fangrui; Xie, Zuowei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 55
• a: 10.2998 ± 0.0006 Å
• b: 16.7445 ± 0.001 Å
• c: 19.7479 ± 0.0012 Å
• α: 90°
• β: 101.979 ± 0.001°
• γ: 90°
• Cell volume: 3331.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0883
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No