Information card for entry 7106630

Structure parameters

• Formula: C21 H43 B11 N2 O2
• Calculated formula: C21 H43 B11 N2 O2
• SMILES: O(B(OC)C1[B]2345[BH]678[BH]9%10%11[BH]%12%138[BH]8%14%10[BH]%10%159[BH]26%11[BH]3%10([H]5)[BH]8%152[H][BH]%13%142[C]47%12CCC1)C.N(c1c2c(ccc1)cccc2[NH+](C)C)(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: 8.4249 ± 0.0004 Å
• b: 10.9067 ± 0.0006 Å
• c: 15.1728 ± 0.0008 Å
• α: 85.356 ± 0.001°
• β: 86.94 ± 0.001°
• γ: 83.341 ± 0.001°
• Cell volume: 1378.88 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No