Information card for entry 4120497

Structure parameters

• Formula: C32 H59.6 B10 Cl1.8 Ir2 N O4.8
• Calculated formula: C28.4 H48.8 B10 Cl1.8 Ir2 N0.4 O4.8
• 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: 53.686 ± 0.01 Å
• b: 11.179 ± 0.002 Å
• c: 38.356 ± 0.007 Å
• α: 90°
• β: 97.244 ± 0.004°
• γ: 90°
• Cell volume: 22836 ± 7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1205
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.2288
• Weighted residual factors for all reflections included in the refinement: 0.2404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No