Information card for entry 4120500

Structure parameters

• Formula: C50 H102 B20 Ir2 N2 O10
• Calculated formula: C50 H98 B20 Ir2 N2 O10
• Title of publication: Iridium-mediated regioselective B-h/c-h activation of carborane cage: a facile synthetic route to metallacycles with a carborane backbone.
• Authors of publication: Yao, Zi-Jian; Yu, Wei-Bin; Lin, Yue-Jian; Huang, Sheng-Li; Li, Zhen-Hua; Jin, Guo-Xin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 7
• Pages of publication: 2825 - 2832
• a: 8.8822 ± 0.0006 Å
• b: 10.1868 ± 0.0007 Å
• c: 19.2787 ± 0.0013 Å
• α: 104.059 ± 0.001°
• β: 100.408 ± 0.001°
• γ: 91.12 ± 0.001°
• Cell volume: 1660.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No