Information card for entry 4106318

Structure parameters

• Formula: C59 H74 B Br Fe N2 O P2
• Calculated formula: C59 H74 B Br Fe N2 O P2
• SMILES: Br[Fe]123([P](CC=[N]2c2ccccc2[N]3=CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)C#[O].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 13.3469 ± 0.0006 Å
• b: 15.7707 ± 0.0008 Å
• c: 17.3778 ± 0.0009 Å
• α: 64.183 ± 0.0019°
• β: 72.743 ± 0.003°
• γ: 75.348 ± 0.003°
• Cell volume: 3111.8 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.143
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No