Information card for entry 4086408

Structure parameters

• Formula: C25 H31 Cl3 Ir N3 O4 S
• Calculated formula: C25 H31 Cl3 Ir N3 O4 S
• SMILES: [Ir]12345(Cl)([n]6ccccc6CCN1S(=O)(=O)c1ccc(N(=O)=O)cc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.C(Cl)CCl
• 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: 8.4255 ± 0.0006 Å
• b: 13.2575 ± 0.001 Å
• c: 25.0656 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2799.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.036
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No