Information card for entry 4086409

Structure parameters

• Common name: IrCp*(pyridinesulfonamide R=OME)) CL
• Formula: C26 H34 Cl5 Ir N2 O3 S
• Calculated formula: C26 H34 Cl5 Ir N2 O3 S
• SMILES: [Ir]12345(Cl)([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)N(S(=O)(=O)c1ccc(OC)cc1)CCc1cccc[n]51.ClCCl.ClCCl
• Title of publication: Base-Free Transfer Hydrogenation of Ketones Using Cp*Ir(pyridinesulfonamide)Cl Precatalysts
• Authors of publication: Ruff, Andrew; Kirby, Christopher; Chan, Benny C.; O'Connor, Abby R.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Pages of publication: 327 - 335
• a: 8.6508 ± 0.0007 Å
• b: 13.6802 ± 0.0011 Å
• c: 25.711 ± 0.002 Å
• α: 90°
• β: 97.814 ± 0.001°
• γ: 90°
• Cell volume: 3014.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No