Information card for entry 7705934

Structure parameters

• Formula: C13 H26 B10 Cl Ir S2
• Calculated formula: C13 H26 B10 Cl Ir S2
• SMILES: [Ir]12345(SC(=[S]1)[C]1678[CH]9%10%11[BH]%12%131[BH]1%146[BH]6%157[BH]789[BH]89%10[BH]%10%11%12[BH]%11%131[BH]1%146[BH]%1578[BH]9%10%111)(Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Regioselective B(3)-H bond activation based on an o-carboranyl dithiocarboxylate ligand and its derivatives.
• Authors of publication: Yuan, Run-Ze; Cui, Peng-Fei; Guo, Shu-Ting; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 3
• Pages of publication: 1060 - 1068
• a: 13.3076 ± 0.0004 Å
• b: 13.6172 ± 0.0004 Å
• c: 13.4642 ± 0.0004 Å
• α: 90°
• β: 114.273 ± 0.001°
• γ: 90°
• Cell volume: 2224.19 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No