Information card for entry 4120487

Structure parameters

• Formula: C60 H78 Br6 Fe3 N2 O4 P4
• Calculated formula: C60 H78 Br6 Fe3 N2 O4 P4
• SMILES: [Fe](Br)(Br)(Br)[Br-].[Fe]12(Br)([P](CC=[N]2CC[P]1(c1ccccc1)c1ccccc1)(C1CCCCC1)C1CCCCC1)(C#[O])C#[O].[Fe]12(Br)([P](CC=[N]2CC[P]1(c1ccccc1)c1ccccc1)(C1CCCCC1)C1CCCCC1)(C#[O])C#[O]
• 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: 15.2379 ± 0.0007 Å
• b: 17.9143 ± 0.001 Å
• c: 18.2681 ± 0.0009 Å
• α: 112.259 ± 0.002°
• β: 91.536 ± 0.003°
• γ: 113.336 ± 0.003°
• Cell volume: 4144.8 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1466
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2323
• Weighted residual factors for all reflections included in the refinement: 0.2551
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No