Information card for entry 7029930

Structure parameters

• Formula: C35 H52 B10 N2
• Calculated formula: C35 H52 B10 N2
• SMILES: [BH]1234[CH]56[B]789([BH]%10%11%12[BH]357[BH]34%11[BH]451[BH]2(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C)[BH]125[BH]8%10([BH]%12341)[CH]692)c1ccccc1
• 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: 21.29 ± 0.03 Å
• b: 17.2 ± 0.02 Å
• c: 10.674 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3909 ± 9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No