Information card for entry 7029316

Structure parameters

• Formula: C18 H29 B10 Ir N2 O2 S2
• Calculated formula: C18 H29 B10 Ir N2 O2 S2
• SMILES: [Ir]123456(S[C]789%10[BH]%11%12%13[BH]%14%15%16[BH]%17%18%19[BH]%20%21%14[BH]%148([C]9%12%15%20[S]1c1c(N2)cccc1N(=O)=O)[BH]12%10[BH]87%11[BH]%182([BH]%17%21%141)[BH]%13%16%198)[c]1([c]4([c]3([c]6([c]51C)C)C)C)C
• Title of publication: Radical coupling for directed C-C/C-S bond formation in the reaction of Cp*IrS2C2B10H10 with 1-azido-3-nitrobenzene.
• Authors of publication: Zhong, Wei; Jiang, Qibai; Zhang, Qian; Shang, Yi; Yan, Hong; Bregadze, Vladimir
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 13
• Pages of publication: 4962 - 4968
• a: 11.5068 ± 0.0013 Å
• b: 11.6106 ± 0.0013 Å
• c: 11.7113 ± 0.0013 Å
• α: 65.249 ± 0.001°
• β: 67.534 ± 0.001°
• γ: 84.964 ± 0.001°
• Cell volume: 1308.2 ± 0.3 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: 0.0621
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No