Information card for entry 7106631

Structure parameters

• Formula: C20 H39 B11 N2 O
• Calculated formula: C20 H39 B11 N2 O
• SMILES: O([B]12[BH]345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%15%169[BH]96%10[BH]6%15([BH]489)[C]%14%16([BH]15%13[BH]37%11%12)CCCC26)C.N(c1cccc2cccc([NH+](C)C)c12)(C)C
• 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: 15.5726 ± 0.0006 Å
• b: 9.8303 ± 0.0004 Å
• c: 18.0313 ± 0.0007 Å
• α: 90°
• β: 104.097 ± 0.001°
• γ: 90°
• Cell volume: 2677.16 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.1151
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2791
• Weighted residual factors for all reflections included in the refinement: 0.3083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No