Information card for entry 7029312

Structure parameters

• Formula: C18 H26 B10 N2 O4
• Calculated formula: C18 H26 B10 N2 O4
• SMILES: N(c1cccc(OC)c1)C(=O)[C]1234[C]567(C(=O)Nc8cc(OC)ccc8)[BH]89%10[BH]%11%125[BH]516[BH]164[BH]4%132[BH]378[BH]294[BH]3%10%11[BH]%1251[BH]6%1323
• Title of publication: Syntheses and structural characterization of o-carboranylamides with direct cage-amide bond.
• Authors of publication: Nie, Yong; Wang, Yafeng; Miao, Jinling; Bian, Deqian; Zhang, Zhenwei; Cui, Yu; Sun, Guoxin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 13
• Pages of publication: 5083 - 5094
• a: 10.9013 ± 0.001 Å
• b: 15.5194 ± 0.001 Å
• c: 14.2472 ± 0.001 Å
• α: 90°
• β: 98.225 ± 0.007°
• γ: 90°
• Cell volume: 2385.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.1235
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No