Information card for entry 7044470

Structure parameters

• Formula: C20 H32 B10 Cl2 Ir N S
• Calculated formula: C20 H32 B10 Cl2 Ir N 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]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: 9.883 ± 0.005 Å
• b: 12.408 ± 0.006 Å
• c: 12.678 ± 0.006 Å
• α: 80.594 ± 0.009°
• β: 67.786 ± 0.007°
• γ: 87.367 ± 0.008°
• Cell volume: 1419.7 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No