Information card for entry 7029926

Structure parameters

• Formula: C30 H50 B10 N2
• Calculated formula: C30 H50 B10 N2
• SMILES: N1(C(N(C=C1)c1c(cccc1C(C)C)C(C)C)=[BH]12[BH]345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%1569[C]%14([BH]62%13[BH]2%11%12[BH]37%10[BH]1462)([CH]58%15)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Reaction of o-carboranes with sterically demanding N-heterocyclic carbene: synthesis and structural characterization of 1 : 1 adducts.
• Authors of publication: Zheng, Fangrui; Xie, Zuowei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 41
• Pages of publication: 12907 - 12914
• a: 10.286 ± 0.004 Å
• b: 18.148 ± 0.006 Å
• c: 21.421 ± 0.008 Å
• α: 90°
• β: 90.323 ± 0.007°
• γ: 90°
• Cell volume: 3999 ± 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: 0.1601
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No