Information card for entry 4508376

Structure parameters

• Formula: C16 H21 F6 Ir O5 S
• Calculated formula: C16 H21 F6 Ir O5 S
• SMILES: [Ir]1234([S](=O)(C)C)(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[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: 9.08 ± 0.004 Å
• b: 14.954 ± 0.007 Å
• c: 15.588 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2116.6 ± 1.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No