Information card for entry 4120483

Structure parameters

• Formula: C37 H55 Br2 Fe N O3 P2
• Calculated formula: C37 H55 Br2 Fe N O3 P2
• SMILES: [Fe]12(Br)(Br)([P](CC=[N]2CC[P]1(c1ccccc1)c1ccccc1)(C1CCCCC1)C1CCCCC1)C#[O].O1CCCC1.O1CCCC1
• 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: 13.7184 ± 0.0005 Å
• b: 19.4893 ± 0.0007 Å
• c: 14.7566 ± 0.0005 Å
• α: 90°
• β: 101.087 ± 0.002°
• γ: 90°
• Cell volume: 3871.7 ± 0.2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 7
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No