Information card for entry 7107360

Structure parameters

• Formula: C18 H28 B10 Cl2 Ir N S2
• Calculated formula: C18 H28 B10 Cl2 Ir N S2
• SMILES: [Ir]123456([S]([C]789%10[C]%11%12%13(S1)[BH]1%147[BH]7%158[BH]8%16%14[BH]%14%111[BH]1%11%13[BH]%139%12[BH]9%107[BH]7%11%13[BH]8%141[BH]%15%1697)c1c(N2)c(Cl)cc(Cl)c1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• Title of publication: Unprecedented C-C and C-S Bond Formation via C-H Activation or Group Migration in the Reactions of Cp*IrS2C2B10H10 and Aryl Azides
• Authors of publication: Wei Zhong; Mingshi Xie; Qibai Jiang; Yizhi Li; Hong Yan
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2152
• a: 9.941 ± 0.003 Å
• b: 12.283 ± 0.003 Å
• c: 12.409 ± 0.003 Å
• α: 69.785 ± 0.003°
• β: 73.072 ± 0.003°
• γ: 80.042 ± 0.004°
• Cell volume: 1355.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No