Information card for entry 7041542

Structure parameters

• Formula: C18 H29 B10 Cl F Ir N2
• Calculated formula: C18 H29 B10 Cl F Ir N2
• SMILES: [Ir]12345(Cl)([N](=N[C]6789[CH]%10%11%12[BH]%13%146[BH]6%157[BH]7%168[B]819%10[BH]19%11[BH]%10%12%13[BH]%11%146[BH]6%157[BH]%1681[BH]9%10%116)c1ccc(F)cc1)[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: 9.0717 ± 0.0017 Å
• b: 18.623 ± 0.003 Å
• c: 15.039 ± 0.003 Å
• α: 90°
• β: 105.994 ± 0.003°
• γ: 90°
• Cell volume: 2442.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No