Information card for entry 4120485

Structure parameters

• Formula: C24 H31 B Br F4 Fe N O2 P2
• Calculated formula: C24 H31 B Br F4 Fe N O2 P2
• SMILES: Br[Fe]12([P](CC=[N]2CC[P]1(c1ccccc1)c1ccccc1)(C(C)C)C(C)C)(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: Iron(II) Complexes Containing Unsymmetrical P-N-P' Pincer Ligands for the Catalytic Asymmetric Hydrogenation of Ketones and Imines.
• Authors of publication: Lagaditis, Paraskevi O.; Sues, Peter E.; Sonnenberg, Jessica F.; Wan, Kai Yang; Lough, Alan J.; Morris, Robert H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 4
• Pages of publication: 1367 - 1380
• a: 11.3747 ± 0.0006 Å
• b: 13.0802 ± 0.0008 Å
• c: 18.9709 ± 0.0011 Å
• α: 90°
• β: 101.385 ± 0.001°
• γ: 90°
• Cell volume: 2767 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No