Information card for entry 4125848

Structure parameters

• Formula: C17 H28 Cl Ir N2 O S
• Calculated formula: C17 H28 Cl Ir N2 O S
• SMILES: [IrH]123([S](Cc4ccccc34)CCC[NH]2CCC[N]21CCOCC2)Cl
• Title of publication: Why Does Alkylation of the N-H Functionality within M/NH Bifunctional Noyori-Type Catalysts Lead to Turnover?
• Authors of publication: Dub, Pavel A.; Scott, Brian L.; Gordon, John C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 3
• Pages of publication: 1245 - 1260
• a: 10.3404 ± 0.0009 Å
• b: 15.103 ± 0.0013 Å
• c: 11.7278 ± 0.001 Å
• α: 90°
• β: 99.003 ± 0.001°
• γ: 90°
• Cell volume: 1809 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.03
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.446
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No