Information card for entry 1553053

Structure parameters

• Formula: C41 H63 B11 N2 O
• Calculated formula: C41 H63 B11 N2 O
• SMILES: N1(C(N(C=C1)c1c(cccc1C(C)C)C(C)C)=[BH]123[BH]45[C]678[C]9%10(CCC6)[BH]6%118[BH]8%1247[BH]415[BH]158[BH]76%12[BH]685[BH]241[BH]3%108[BH]9%1176c1ccccc1)c1c(cccc1C(C)C)C(C)C.[O]=C(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: 10.343 ± 0.004 Å
• b: 18.963 ± 0.007 Å
• c: 22.347 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4383 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1555
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No