Information card for entry 7029928

Structure parameters

• Formula: C29 H47 B10 Br N2
• Calculated formula: C29 H47 B10 Br N2
• SMILES: [B]1234([CH]56[BH]782[BH]291[BH]1%103[BH]3%119[BH]972[BH]273[BH]689[BH]7([BH]%10%112[CH]451)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C)Br
• 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: 19.6046 ± 0.0013 Å
• b: 16.427 ± 0.001 Å
• c: 10.7516 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3462.5 ± 0.4 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: 0.0777
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No