Information card for entry 1553052

Structure parameters

• Formula: C26 H43 B11 N2
• Calculated formula: C26 H43 B11 N2
• SMILES: N1(C(N(CC1)c1c(cc(cc1C)C)C)=[BH]12[BH]34[C]567[C]89(CCC5)[BH]5%107[BH]7%1136[BH]314[BH]147[BH]65%11[BH]574[BH]231[BH]97[BH]8%1065)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: 11.591 ± 0.003 Å
• b: 15.516 ± 0.004 Å
• c: 16.796 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3020.7 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1916
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.2472
• 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