Information card for entry 4126908

Structure parameters

• Formula: C73 H56 Fe I O P3 Ru
• Calculated formula: C73 H55 Fe I O P3 Ru
• SMILES: [Ru]1(I)(C#[O])([P]2(Cc3c(c4c(cc3)cccc4)c3c(C2)ccc2ccccc32)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([P]31Cc1c(c4c(cc1)cccc4)c1c(C3)ccc3ccccc13)[cH]7[cH]8[cH]9[cH]%102)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Direct Asymmetric Ruthenium-Catalyzed Reductive Amination of Alkyl-Aryl Ketones with Ammonia and Hydrogen.
• Authors of publication: Gallardo-Donaire, Joan; Hermsen, Marko; Wysocki, Jedrzej; Ernst, Martin; Rominger, Frank; Trapp, Oliver; Hashmi, A Stephen K; Schaefer, Ansgar; Comba, Peter; Schaub, Thomas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.2603 ± 0.0003 Å
• b: 19.3424 ± 0.0005 Å
• c: 33.2993 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6608.5 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No