Information card for entry 4120498

Structure parameters

• Formula: C62 H84 B20 Ir4 N4 O16
• Calculated formula: C62 H84 B20 Ir4 N4 O16
• SMILES: [B]12345[BH]678[C]9%10%111C(=O)O[Ir]1%12%13%142([c]2([c]%14([c]%13([c]%12([c]12C)C)C)C)C)[n]1cc[n](cc1)[Ir]12%12%13%14(OC(=O)[C]%15%16%17%18[BH]%19%20%21[B]%22%23%24%25[BH]%26%27%28[BH]%29%30%31[BH]%32%33%34[BH]%19%22([C]%24%28%30%32C(=O)O[Ir]%19%22%24%28%25([c]%25([c]%28([c]%24([c]%22([c]%19%25C)C)C)C)C)[n]%19cc[n](cc%19)[Ir]%19%22%24%25%28(OC(=O)[C]%30%32%35%36[BH]%3747[BH]45%30[BH]539[BH]37%10[BH]96%11[B]%19%357([BH]%32453)[BH]8%36%379)[c]3([c]%22([c]%24([c]%25([c]%283C)C)C)C)C)[BH]%18%21%34[B]1%17%31%33[BH]%16%27%29[BH]%15%20%23%26)[c]1([c]2([c]%12([c]%13([c]%141C)C)C)C)C.OC.OC.OC.O.OC.OC.OC.O
• 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: 9.0176 ± 0.0006 Å
• b: 26.3822 ± 0.0013 Å
• c: 17.607 ± 0.001 Å
• α: 90°
• β: 104.703 ± 0.004°
• γ: 90°
• Cell volume: 4051.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1562
• Residual factor for significantly intense reflections: 0.1081
• Weighted residual factors for significantly intense reflections: 0.2692
• Weighted residual factors for all reflections included in the refinement: 0.3128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No