Information card for entry 4331218

Structure parameters

• Formula: C12 H26 B11 Cl2 N
• Calculated formula: C12 H26 B11 Cl2 N
• SMILES: [n+]1(C2CCC[C]3456[B]7892[BH]2%103[BH]3%114[BH]4%125[BH]567[BH]67%12[BH]%12%114[BH]4%103[BH]382[BH]956[BH]7%1243)ccc(cc1)C.C(Cl)Cl
• Title of publication: Reaction of 13-Vertex Carborane μ-1,2-(CH2)3-1,2-C2B11H11 with Nucleophiles: Scope and Mechanism
• Authors of publication: Jian Zhang; Zuowei Xie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12976 - 12987
• a: 16.715 ± 0.001 Å
• b: 16.0143 ± 0.0009 Å
• c: 8.6111 ± 0.0005 Å
• α: 90°
• β: 115.99 ± 0.001°
• γ: 90°
• Cell volume: 2071.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No