Information card for entry 7106632

Structure parameters

• Formula: C15 H27 B11 N2
• Calculated formula: C15 H27 B11 N2
• SMILES: [n]1(ccccc1)[BH]([n]1ccccc1)[C@H]1CCC[C]234[BH]5678[BH]9%10[BH]%11%127[BH]736[BH]364[B]4125[BH]189[BH]2%10%11[BH]341[BH]%12762
• Title of publication: Selective cage boron/carbon extrusion reaction of 13-vertex carborane m-1,2-(CH2)3-1,2-C2B11H11: formation of nido-CB10, closo-CB10, and closo-C2B10 species
• Authors of publication: Jian Zhang; Hoi-Shan Chan; Zuowei Xie
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8082
• a: 9.242 ± 0.0015 Å
• b: 12.376 ± 0.002 Å
• c: 18.093 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2069.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1639
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No