Information card for entry 4086407

Structure parameters

• Formula: C18 H26 Cl Ir N2 O2 S
• Calculated formula: C18 H26 Cl Ir N2 O2 S
• SMILES: [Ir]12345(Cl)(N(S(=O)(=O)C)CCc6[n]1cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• 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: 8.5309 ± 0.0005 Å
• b: 14.3726 ± 0.0009 Å
• c: 15.5996 ± 0.001 Å
• α: 90°
• β: 94.88 ± 0.001°
• γ: 90°
• Cell volume: 1905.8 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No