Information card for entry 7127878

Structure parameters

• Formula: C17 H29 B10 Cl Ir N S
• Calculated formula: C17 H29 B10 Cl Ir N S
• SMILES: [Ir]12345(Cl)([n]6c(S[C]789%10[CH]%11%12%13[B]%14%1517[BH]178[BH]8%169[BH]9%10%11[BH]%10%11%16[BH]%1678[BH]7%151[BH]1%12%14[BH]%139%10[BH]%11%1671)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: 8.7616 ± 0.0003 Å
• b: 14.8923 ± 0.0007 Å
• c: 18.1794 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2372.05 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No