Information card for entry 7107357

Structure parameters

• Formula: C20 H34 B10 Ir N S2
• Calculated formula: C20 H34 B10 Ir N S2
• SMILES: [Ir]123456(S[C]789%10[C]%11%12%13(S1)[BH]1%14%15[BH]%16%17%11[BH]%11%18%19[BH]7%12%16[BH]7%10%18[BH]%10%129[BH]8%131[BH]1%15%10[BH]%14%17%11[BH]%197%121)[c]1([c]3(CC3(C(C(C)=CC=C3)=[NH]2)C)[c]4(C)[c]6([c]51C)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: 11.8407 ± 0.0008 Å
• b: 18.8053 ± 0.0013 Å
• c: 12.2337 ± 0.0008 Å
• α: 90°
• β: 105.67 ± 0.001°
• γ: 90°
• Cell volume: 2622.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No