Information card for entry 4336111

Structure parameters

• Formula: C22 H45 B11 N2 O2
• Calculated formula: C22 H45 B11 N2 O2
• SMILES: N(C)(C)c1cccc2cccc([NH+](C)C)c12.[C]1234CCCCC([B]5673[BH]382[BH]29%10[BH]%1113[BH]13%10[BH]9%10%11[BH]582[BH]6%11([H]7)[BH]12%10[H][BH]24%113)B(OC)OC
• Title of publication: Reaction of 13-Vertex Carborane μ-1,2-(CH2)4-1,2-C2B11H11 with Nucleophiles: Linkage Effect on Product Formation
• Authors of publication: Jian Zhang; Zuowei Xie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10677 - 10684
• a: 9.4687 ± 0.0007 Å
• b: 9.6287 ± 0.0008 Å
• c: 17.059 ± 0.0013 Å
• α: 102.413 ± 0.002°
• β: 97.696 ± 0.002°
• γ: 97.792 ± 0.002°
• Cell volume: 1483.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2579
• Residual factor for significantly intense reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.3374
• Weighted residual factors for all reflections included in the refinement: 0.4289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No