Information card for entry 7029927

Structure parameters

• Formula: C29 H47 B10 Cl N2
• Calculated formula: C29 H47 B10 Cl N2
• SMILES: [B]1234([CH]56[BH]782[BH]291[BH]1%103[BH]3%119[BH]972[BH]258[BH]5%119[BH]13([CH]46%10)[BH]25=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C)Cl
• 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: 19.542 ± 0.004 Å
• b: 16.44 ± 0.003 Å
• c: 10.733 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3448.2 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1677
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No