Information card for entry 7041543

Structure parameters

• Formula: C22 H43 B20 Ir N2 O3
• Calculated formula: C22 H43 B20 Ir N2 O3
• SMILES: [Ir]12345([N](=N[C]6789[CH]%10%11%12[B]%13%1416[BH]167[BH]7%158[BH]89%10[BH]9%10%11[BH]%11%12%13[BH]%12%141[BH]167[BH]%1589[BH]%10%11%121)c1ccc(OC)cc1)(OC(=O)[C]1678[BH]9%10%11[BH]%12%131[BH]1%146[BH]6%157[BH]7%16%17[BH]%189([BH]9%10%12[BH]%10%131[BH]%1467[BH]%16%189%10)[CH]8%11%15%17)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Efficient synthesis of carborane azo derivatives and their reactivity.
• Authors of publication: Gao, Yang; Lin, Yue-Jian; Han, Ying-Feng; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 5
• Pages of publication: 1585 - 1592
• a: 10.21 ± 0.001 Å
• b: 13.1239 ± 0.0013 Å
• c: 14.7976 ± 0.0015 Å
• α: 91.425 ± 0.002°
• β: 106.823 ± 0.002°
• γ: 106.644 ± 0.002°
• Cell volume: 1805.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0827
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No