Information card for entry 7107358

Structure parameters

• Formula: C19 H31 B10 Ir N2 O2 S2
• Calculated formula: C19 H31 B10 Ir N2 O2 S2
• SMILES: [Ir]123456([S]([C]789%10[C]%11%12%13(S1)[BH]1%14%15[BH]%167%11[BH]7%11%10[BH]%10%178[BH]89%12[BH]9%12%10[BH]%101([BH]%13%1489)[BH]7%17%12[BH]%15%16%11%10)c1c(N2)c(cc(c1)N(=O)=O)C)[c]1([c]3([c]4([c]6([c]51C)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: 11.4394 ± 0.0009 Å
• b: 11.8736 ± 0.0009 Å
• c: 12.1698 ± 0.001 Å
• α: 68.129 ± 0.001°
• β: 63.19 ± 0.001°
• γ: 87.356 ± 0.001°
• Cell volume: 1354.21 ± 0.19 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: 0.0479
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No