Information card for entry 7029309

Structure parameters

• Formula: C9 H16 B10 F N O
• Calculated formula: C9 H16 B10 F N O
• SMILES: N(c1ccccc1F)C(=O)[C]1234[CH]567[BH]892[BH]2%10%11[BH]%12%13%14[BH]%151([BH]1%16%12[BH]%122%13[BH]59%11[BH]7%16%12[BH]46%151)[BH]38%10%14
• 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: 6.735 ± 0.002 Å
• b: 11.253 ± 0.004 Å
• c: 11.649 ± 0.004 Å
• α: 114.63 ± 0.03°
• β: 90.84 ± 0.03°
• γ: 106.42 ± 0.03°
• Cell volume: 760.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No