Information card for entry 7029311

Structure parameters

• Formula: C10 H16 B10 N2 O
• Calculated formula: C10 H16 B10 N2 O
• SMILES: c1(NC(=O)[C]2345[CH]678[BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%18%19%12[BH]69%13[BH]58%19[BH]4%17%18[BH]42%15[BH]37%10[BH]%11%14%164)cc(C#N)ccc1
• 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: 7.1169 ± 0.0006 Å
• b: 8.6634 ± 0.0005 Å
• c: 25.2552 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1557.15 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• 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: 0.1019
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No