Information card for entry 4508375

Structure parameters

• Formula: C16 H27 Ir O5 S
• Calculated formula: C16 H27 Ir O5 S
• SMILES: [Ir]1234([S](=O)(C)C)(OC(=O)C)(OC(=O)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Cp*IrIII-Catalyzed Oxidative Coupling of Benzoic Acids with Alkynes
• Authors of publication: Frasco, Daniel A.; Lilly, Cassandra P.; Boyle, Paul D.; Ison, Elon A.
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2421
• a: 9.218 ± 0.003 Å
• b: 16.424 ± 0.004 Å
• c: 24.589 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3722.7 ± 1.9 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No