Information card for entry 7705940

Structure parameters

• Formula: C17 H39 B20 Ir S4
• Calculated formula: C17 H39 B20 Ir S4
• SMILES: [Ir]12345([S]=C(SC)[C]6789[CH]%10%11%12[BH]%13%146[BH]6%157[BH]7%168[B]819%10[BH]19%16[BH]%10%157[BH]7%146[BH]6%11%13[BH]%1281[BH]9%1076)(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]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: 12.7778 ± 0.0015 Å
• b: 15.0383 ± 0.0013 Å
• c: 18.354 ± 0.004 Å
• α: 90°
• β: 108.269 ± 0.008°
• γ: 90°
• Cell volume: 3349.1 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No