Information card for entry 4120496

Structure parameters

• Formula: C56 H90 B20 Ir4 N4 O11
• Calculated formula: C56 H84 B20 Ir4 N4 O11
• 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: 25.9999 ± 0.0009 Å
• b: 42.8479 ± 0.0014 Å
• c: 18.1346 ± 0.0013 Å
• α: 90°
• β: 105.488 ± 0.001°
• γ: 90°
• Cell volume: 19469.1 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No