Information card for entry 7029317

Structure parameters

• Formula: C18 H29 B10 Ir N2 O2 S2
• Calculated formula: C18 H29 B10 Ir N2 O2 S2
• SMILES: O=N(=O)c1cc2N[Ir]34567([S]([C]89%10%11[C]%12%13%14(S3)[BH]3%158[BH]8%16%11[BH]%11%17%10[BH]%109%13[BH]9%13%12[BH]%12%18%19[BH]%11%109[BH]8%17%12[BH]3%16%18[BH]%14%15%13%19)c2cc1)[c]1([c]4([c]5([c]7([c]61C)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: 10.609 ± 0.003 Å
• b: 19.715 ± 0.006 Å
• c: 13.552 ± 0.004 Å
• α: 90°
• β: 110.844 ± 0.004°
• γ: 90°
• Cell volume: 2649 ± 1.4 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: 0.0462
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No