Information card for entry 4106320

Structure parameters

• Formula: C23 H36 Fe N2 O P2
• Calculated formula: C23 H36 Fe N2 O P2
• SMILES: [Fe]123([P](C=CN3c3c(N2C=C[P]1(C(C)C)C(C)C)cccc3)(C(C)C)C(C)C)C#[O]
• Title of publication: Low-Valent Ene-Amido Iron Complexes for the Asymmetric Transfer Hydrogenation of Acetophenone without Base
• Authors of publication: Paraskevi O. Lagaditis; Alan J. Lough; Robert H. Morris
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 9662 - 9665
• a: 16.9216 ± 0.0004 Å
• b: 10.2346 ± 0.0002 Å
• c: 14.0347 ± 0.0004 Å
• α: 90°
• β: 98.42 ± 0.001°
• γ: 90°
• Cell volume: 2404.41 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No