Information card for entry 4317066

Structure parameters

• Chemical name: N-(1,2-Dicarba-closo-dodecaboran-9-yl)formamide
• Formula: C3 H13 B10 N O
• Calculated formula: C3 H13 B10 N O
• SMILES: N(C=O)[B]1234[BH]567[CH]89%10[CH]%11%12%13[BH]%1458[BH]58%12[BH]27%14[BH]248[BH]473[BH]169[BH]%10%114[BH]%13527
• Title of publication: Novel Approach to Aminocarboranes by Mild Amidation of Selected Iodo-carboranes
• Authors of publication: Yulia Sevryugina; Richard L. Julius; M. Frederick Hawthorne
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10627 - 10634
• a: 6.9793 ± 0.0008 Å
• b: 11.5363 ± 0.0012 Å
• c: 13.2557 ± 0.0014 Å
• α: 90°
• β: 101.078 ± 0.002°
• γ: 90°
• Cell volume: 1047.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0664
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No