Information card for entry 7118076

Structure parameters

• Formula: C30 H56 B11 N3
• Calculated formula: C30 H56 B11 N3
• SMILES: N1(C(N(C(=C1C)C)C(C)C)=[B]1[N](=C([C]2345[BH]678[BH]9%102[BH]2%113[BH]3%124[BH]4%13%11[BH]%11%102[BH]279[BH]796[BH]34([BH]%13%1127)[C]158%129)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)C(C)C
• Title of publication: The synthesis and structure of a carbene-stabilized iminocarboranyl-boron(I) compound
• Authors of publication: Hao Wang; Jiji Zhang; Zhenyang Lin; Zuowei Xie
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16817
• a: 9.9902 ± 0.0013 Å
• b: 23.386 ± 0.003 Å
• c: 18.285 ± 0.002 Å
• α: 90°
• β: 96.636 ± 0.002°
• γ: 90°
• Cell volume: 4243.3 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2085
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No