Information card for entry 7107359

Structure parameters

• Formula: C19 H31 B10 Cl Ir N S2
• Calculated formula: C19 H31 B10 Cl Ir N S2
• SMILES: [Ir]123456(S[C]789%10[BH]%11%12%13[C]%14%157([S]1c1cc(Cl)cc(c1N2)C)[BH]127[BH]%16%17%18[BH]%19%20%21[BH]8%16([BH]9%11%19[BH]8%13%21[BH]%12%141[BH]2%17%208)[BH]%10%157%18)[c]1([c]4([c]3(C)[c]5(C)[c]61C)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: 9.9643 ± 0.0019 Å
• b: 12.272 ± 0.002 Å
• c: 12.389 ± 0.002 Å
• α: 69.416 ± 0.002°
• β: 80.047 ± 0.002°
• γ: 73.087 ± 0.003°
• Cell volume: 1352.7 ± 0.4 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: 0.0652
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No