Information card for entry 4317064

Structure parameters

• Chemical name: N-(1,2-Dicarba-closo-dodecaboran-9-yl)benzamide
• Formula: C9 H17 B10 N O
• Calculated formula: C9 H17 B10 N O
• SMILES: [CH]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[B]%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: 18.716 ± 0.0017 Å
• b: 10.9827 ± 0.001 Å
• c: 14.4363 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2967.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No