Information card for entry 7705938

Structure parameters

• Formula: C14 H28 B10 Cl Ir S2
• Calculated formula: C14 H28 B10 Cl Ir S2
• SMILES: [Ir]12345(Cl)([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)[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: 10.4735 ± 0.001 Å
• b: 15.2045 ± 0.0018 Å
• c: 15.997 ± 0.004 Å
• α: 99.929 ± 0.008°
• β: 104.054 ± 0.008°
• γ: 105.83 ± 0.005°
• Cell volume: 2298.4 ± 0.7 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No