Information card for entry 7107361

Structure parameters

• Formula: C21 H37 B10 Cl2 Ir N2 O3 S2
• Calculated formula: C21 H37 B10 Cl2 Ir N2 O3 S2
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]125[BH]268[BH]9%11%14[BH]%15%1712)[C]13%12%16[C]47%10%13[S]2c3c(c(c(c(c3)N(=O)=O)C)C)N[Ir]34562([c]2([c]3([c]4([c]5([c]62C)C)C)C)C)S1.C(Cl)Cl.O
• 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: 21.033 ± 0.01 Å
• b: 14.212 ± 0.007 Å
• c: 22.672 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6777 ± 6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 8
• 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: 0.0766
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No