Information card for entry 7130307

Structure parameters

• Formula: C20 H40 B10 Ir N O2
• Calculated formula: C20 H40 B10 Ir N O2
• SMILES: [Ir]12345([NH2]C6CCCCC6)(OC(=O)[C]6789[BH]%10%11%12[B]%13%1416[BH]167[BH]7%158[BH]8%166[BH]6%141[BH]1%11%13[BH]%11%13%10[BH]78([BH]%1661%11)[C]9%12%15%13C)[c]1([c]2(C)[c]3(C)[c]4([c]51C)C)C
• Title of publication: Transition Metal Catalyzed Selective B(3)-H or B(4)-H Amination of o-Carboranes via Dehydrogenative BH/NH Cross-Coupling
• Authors of publication: Lyu, Hairong; Xie, Zuowei
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.828 ± 0.0004 Å
• b: 12.7569 ± 0.0004 Å
• c: 18.5339 ± 0.0007 Å
• α: 90°
• β: 100.076 ± 0.0012°
• γ: 90°
• Cell volume: 2753.42 ± 0.16 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No