Information card for entry 4336110

Structure parameters

• Formula: C21 H41 B11 N2 O
• Calculated formula: C21 H41 B11 N2 O
• SMILES: O(C)[B]12345C67C1(CCCC6)[BH]162[BH]289[H][BH]%10%119[BH]937[BH]37%10[BH]%108%11[BH]862[BH]241[BH]593[BH]7%1082.[NH+](c1cccc2cccc(N(C)C)c12)(C)C
• 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: 8.3906 ± 0.0015 Å
• b: 10.904 ± 0.002 Å
• c: 15.541 ± 0.003 Å
• α: 99.131 ± 0.003°
• β: 94.715 ± 0.003°
• γ: 102.261 ± 0.003°
• Cell volume: 1361.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1147
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No