Information card for entry 7029308

Structure parameters

• Formula: C8 H23 B10 N O
• Calculated formula: C8 H23 B10 N O
• SMILES: O=C(NCCCCC)[C]1234[BH]567[BH]89%10[BH]%1135[BH]352[BH]2%10%11[BH]%10%118[BH]879[BH]746[CH]413[BH]%1087[BH]52%114
• 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: 11.6375 ± 0.0006 Å
• b: 10.1626 ± 0.0006 Å
• c: 27.496 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3251.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No