Information card for entry 4513783

Structure parameters

• Formula: C45 H43 Cl Fe N2 O P2
• Calculated formula: C45 H43 Cl Fe N2 O P2
• SMILES: [Fe]123(Cl)([P](CC[NH]3[C@H]([C@@H](N2C=C[P]1(c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Details of the Mechanism of the Asymmetric Transfer Hydrogenation of Acetophenone Using the Amine(imine)diphosphine Iron Precatalyst: The Base Effect and The Enantiodetermining Step
• Authors of publication: Zuo, Weiwei; Prokopchuk, Demyan E.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 301
• a: 11.0847 ± 0.0008 Å
• b: 13.0101 ± 0.0009 Å
• c: 27.0865 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3906.2 ± 0.5 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.1147
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No