Information card for entry 4513873

Structure parameters

• Formula: C15 H19 Ir N2 O6 S
• Calculated formula: C15 H19 Ir N2 O6 S
• SMILES: [Ir]12345(OS(=O)(=O)c6[n]1cccc6)(ON(=O)=O)[c]1([c]2(C)[c]4([c]5([c]31C)C)C)C
• Title of publication: Reaction Progress Kinetic Analysis as a Tool To Reveal Ligand Effects in Ce(IV)-Driven IrCp*-Catalyzed Water Oxidation
• Authors of publication: Koelewijn, Jacobus M.; Lutz, Martin; Dzik, Wojciech I.; Detz, Remko J.; Reek, Joost N. H.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 3418
• a: 8.7413 ± 0.0003 Å
• b: 14.2966 ± 0.0006 Å
• c: 15.2329 ± 0.0006 Å
• α: 90°
• β: 98.084 ± 0.002°
• γ: 90°
• Cell volume: 1884.75 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0277
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No