Information card for entry 7044471

Structure parameters

• Formula: C20 H33 B10 Cl3 Ir N S
• Calculated formula: C20 H33 B10 Cl3 Ir N S
• SMILES: [Ir]12345(Cl)([S]=C(Nc6ccccc6)[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)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.C(Cl)Cl
• Title of publication: Synthesis and Reactivity of 16-electron Half-Sandwich Iridium Complexes Bearing a Carboranylthioamide Ligand
• Authors of publication: Jin, Guo-Xin; Cui, Peng-Fei; Lin, Yue-Jian
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.227 ± 0.0015 Å
• b: 26.087 ± 0.003 Å
• c: 9.741 ± 0.0012 Å
• α: 90°
• β: 109.654 ± 0.002°
• γ: 90°
• Cell volume: 2926 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No