Information card for entry 4317068

Structure parameters

• Chemical name: N,N'-(1,7-Dicarba-closo-dodecaboran-9,10-diyl) dibenzamide
• Formula: C16 H22 B10 N2 O2
• Calculated formula: C16 H22 B10 N2 O2
• SMILES: [CH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[B]45%11([B]%11%102([BH]291[CH]168[BH]734[BH]5%1121)NC(=O)c1ccccc1)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: 12.1116 ± 0.0005 Å
• b: 12.1116 ± 0.0005 Å
• c: 14.0454 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2060.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No