Information card for entry 4125847

Structure parameters

• Formula: C18 H30 Cl Ir N2 O S
• Calculated formula: C18 H30 Cl Ir N2 O S
• SMILES: [IrH]123([N]4(CCOCC4)CCC[N]1(C)CCC[S]2Cc1ccccc31)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: 11.7733 ± 0.0006 Å
• b: 10.6772 ± 0.0006 Å
• c: 30.5233 ± 0.0016 Å
• α: 90°
• β: 96.563 ± 0.001°
• γ: 90°
• Cell volume: 3811.8 ± 0.4 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 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: 0.0302
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No