Information card for entry 7044472

Structure parameters

• Formula: C25 H36 B10 Ir N O4 S
• Calculated formula: C25 H36 B10 Ir N O4 S
• SMILES: [Ir]123456([S](/C(=N\c7ccccc7)[C]789%10[C]%11%12%131[BH]1%147[BH]7%158[BH]8%169[BH]9%10%11[BH]%10%11%12[BH]%12%131[BH]1%147[BH]7%158[BH]%169%10[BH]%11%1217)C(=C2C(=O)OC)C(=O)OC)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• 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: 10.0392 ± 0.0002 Å
• b: 12.9768 ± 0.0002 Å
• c: 24.0642 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3135 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.019
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No