Information card for entry 7127881

Structure parameters

• Formula: C18 H31 B10 Cl Ir N S
• Calculated formula: C18 H31 B10 Cl Ir N S
• SMILES: [Ir]12345(Cl)([n]6c(S[C]789%10[C]%11%12%13([BH]%14%157[BH]7%168[B]8%1719[BH]1%10%11[BH]9%10%12[BH]%11%13%14[BH]%12%157[BH]7%168[BH]%1719[BH]%10%11%127)C)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Transition metal-mediated B(4)-H hydroxylation/halogenation of o-carboranes bearing a 2-pyridylsulfenyl ligand.
• Authors of publication: Guo, Shu-Ting; Cui, Peng-Fei; Yuan, Run-Ze; Jin, Guo-Xin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 19
• Pages of publication: 2412 - 2415
• a: 16.183 ± 0.002 Å
• b: 15.932 ± 0.002 Å
• c: 19.224 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4956.5 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No