Information card for entry 4508378

Structure parameters

• Formula: C19 H24 Cl Ir O3 S
• Calculated formula: C19 H24 Cl Ir O3 S
• SMILES: [Ir]12345(c6c(ccc(Cl)c6)C(=O)O1)([S](=O)(C)C)[c]1([c]2([c]3([c]4([c]51C)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: 19.779 ± 0.003 Å
• b: 8.4715 ± 0.0015 Å
• c: 30.216 ± 0.005 Å
• α: 90°
• β: 128.931 ± 0.006°
• γ: 90°
• Cell volume: 3938.5 ± 1.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• 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: 0.046
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No