Information card for entry 1546749

Structure parameters

• Formula: C71 H59 B Fe N2 O P2
• Calculated formula: C71 H59 B Fe N2 O P2
• SMILES: [Fe]123([P](c4c(N2[C@H]([C@@H]([N]3=CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)cccc4)(c1ccccc1)c1ccccc1)C#[O].[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: From imine to amine: an unexpected left turn. Cis-β iron(ii) PNNP′ precatalysts for the asymmetric transfer hydrogenation of acetophenone
• Authors of publication: Demmans, Karl Z.; Seo, Chris S. G.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 10.7598 ± 0.0006 Å
• b: 17.9842 ± 0.0009 Å
• c: 14.3349 ± 0.0008 Å
• α: 90°
• β: 99.782 ± 0.004°
• γ: 90°
• Cell volume: 2733.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No