Information card for entry 4101599

Structure parameters

• Formula: C46 H44 B2 F8 Fe N4 P2
• Calculated formula: C46 H44 B2 F8 Fe N4 P2
• SMILES: [B](F)(F)(F)[F-].C1C=[N]2[C@H](c3ccccc3)[C@H]([N]3[Fe]2([N]#CC)([P]1(c1ccccc1)c1ccccc1)([N]#CC)[P](CC=3)(c1ccccc1)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Efficient Asymmetric Transfer Hydrogenation of Ketones Catalyzed by an Iron Complex Containing a P-N-N-P Tetradentate Ligand Formed by Template Synthesis
• Authors of publication: Mikhailine, Alexandre; Lough, Alan J.; Morris, Robert H.
• Journal of publication: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 4
• Pages of publication: 1394
• a: 11.8743 ± 0.0005 Å
• b: 11.8743 ± 0.0005 Å
• c: 33.2046 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4681.8 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1301
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No