Information card for entry 4317067

Structure parameters

• Chemical name: N-(1,2-Dicarba-closo-dodecaboran-3-yl)benzamide
• Formula: C9 H17 B10 N O
• Calculated formula: C9 H17 B10 N O
• SMILES: [CH]1234[CH]567[B]891([BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)NC(=O)c1ccccc1
• 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: 9.8724 ± 0.0006 Å
• b: 12.3584 ± 0.0007 Å
• c: 23.4281 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2858.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0383
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No