Information card for entry 7044475

Structure parameters

• Formula: C25 H40 B10 Cl3 Ir N2 S
• Calculated formula: C25 H40 B10 Cl3 Ir N2 S
• SMILES: [Ir]12345(S/C(=N\c6ccccc6)[C]6789[C]%10%11%121[BH]1%136[BH]6%147[BH]7%158[BH]89%10[BH]9%10%11[BH]%11%121[BH]1%136[BH]6%147[BH]%1589[BH]%10%1116)(C#[N]C(C)(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.C(Cl)(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: 12.4951 ± 0.0019 Å
• b: 13.98 ± 0.002 Å
• c: 20.222 ± 0.003 Å
• α: 90°
• β: 90.973 ± 0.003°
• γ: 90°
• Cell volume: 3531.9 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No