Information card for entry 7029933

Structure parameters

• Formula: C33 H52 B10 N2
• Calculated formula: C33 H52 B10 N2
• SMILES: N1(C(N(C=C1)c1c(cccc1C(C)C)C(C)C)=[BH]12[BH]345[C]678[C]9%10(CC=CC6)[BH]6%11%12[BH]%13%14%15[BH]796[BH]38%13[BH]34%14[BH]4%11%15[BH]153[BH]2%10%124)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: 11.2685 ± 0.0007 Å
• b: 16.9203 ± 0.001 Å
• c: 19.2291 ± 0.0012 Å
• α: 90°
• β: 105.086 ± 0.001°
• γ: 90°
• Cell volume: 3540 ± 0.4 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: 0.1068
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No