Information card for entry 7029307

Structure parameters

• Formula: C9 H17 B10 N O
• Calculated formula: C9 H17 B10 N O
• SMILES: N(C(=O)[C]1234[CH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]12%14[BH]2%11%15[BH]461[BH]7%10%132)[BH]358[BH]9%12%16%17)c1ccccc1
• 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: 7.111 ± 0.0007 Å
• b: 9.6524 ± 0.0008 Å
• c: 12.4183 ± 0.0008 Å
• α: 104.922 ± 0.006°
• β: 104.856 ± 0.007°
• γ: 103.257 ± 0.008°
• Cell volume: 755.24 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0935
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No