Information card for entry 4065039

Structure parameters

• Formula: C24 H35 B10 Cl Ir P S
• Calculated formula: C24 H35 B10 Cl Ir P S
• SMILES: [Ir]12345(Cl)([S]=P([C]6789[BH]%10%11%12[BH]%13%14%15[BH]%16%17%18[BH]%196([BH]6%207[BH]78%10[BH]8%11%13[BH]%10%14%16[BH]%17%196[BH]%2078%10)[C]19%12%15%18)(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Monophosphine-o-Carborane Sulfide as a Noninnocent Ligand for C,S, S,S′, and B,S,S′ Coordination Modes of Half-Sandwich Iridium and Rhodium Complexes
• Authors of publication: Yao, Zi-Jian; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 20
• Pages of publication: 5365
• a: 10.1268 ± 0.0007 Å
• b: 11.9506 ± 0.0008 Å
• c: 24.0726 ± 0.0016 Å
• α: 90°
• β: 91.475 ± 0.001°
• γ: 90°
• Cell volume: 2912.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No