Information card for entry 7127879

Structure parameters

• Formula: C18 H31 B10 Cl N Rh S
• Calculated formula: C18 H31 B10 Cl N Rh S
• SMILES: [Rh]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: 15.9981 ± 0.0006 Å
• b: 15.7969 ± 0.0005 Å
• c: 19.0542 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4815.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0627
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No