Information card for entry 7029321

Structure parameters

• Formula: C24 H33 B10 Ir N4 O4 S2
• Calculated formula: C24 H33 B10 Ir N4 O4 S2
• SMILES: [Ir]123456(S[C]789%10[C]%11%12%13([S]1c1c(N2C2=NC=CC=C(N(=O)=O)C2)cc(N(=O)=O)cc1)[BH]127[BH]7%148[BH]8%159[BH]9%10%11[BH]%10%11%12[BH]%12%131[BH]127[BH]2%148[BH]%159%10[BH]%11%1212)[c]1([c]6([c]5([c]4([c]31C)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: 11.0515 ± 0.0011 Å
• b: 15.1858 ± 0.0014 Å
• c: 21.9777 ± 0.0017 Å
• α: 90°
• β: 120.189 ± 0.003°
• γ: 90°
• Cell volume: 3188.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No