Information card for entry 7705932

Structure parameters

• Formula: C16 H37 B20 Ir S4
• Calculated formula: C16 H37 B20 Ir S4
• 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%15[BH]%15%146[BH]6%131[BH]1%10%12[BH]%1178[BH]9%1561)(SC(=S)[C]1678[BH]9%10%11[BH]%12%131[BH]1%146[BH]6%157[BH]7%16%14[BH]%14%131[BH]1%10%12[BH]%10%129[BH]67([BH]%16%141%10)[CH]8%11%15%12)[c]1([c]5([c]4([c]3([c]21C)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: 12.2831 ± 0.0005 Å
• b: 19.6865 ± 0.0008 Å
• c: 13.465 ± 0.0005 Å
• α: 90°
• β: 90.071 ± 0.002°
• γ: 90°
• Cell volume: 3256 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0352
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No