Information card for entry 4063599

Structure parameters

• Formula: C50.5 H54 Br4 Fe2 N4 O0.5 P2
• Calculated formula: C50.5 H54 Br4 Fe2 N4 O0.5 P2
• SMILES: [Fe]123([P](CC=[N]2[C@@H]([C@H]([N]3=CC[P]1(c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)c1ccccc1)(c1ccc(cc1)C)c1ccc(cc1)C)([N]#CC)[N]#CC.[Fe](Br)(Br)(Br)[Br-].OC
• Title of publication: Stereoelectronic Factors in Iron Catalysis: Synthesis and Characterization of Aryl-Substituted Iron(II) Carbonyl P–N–N–P Complexes and Their Use in the Asymmetric Transfer Hydrogenation of Ketones
• Authors of publication: Sues, Peter E.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 16
• Pages of publication: 4418
• a: 12.0864 ± 0.0002 Å
• b: 13.2175 ± 0.0002 Å
• c: 33.0962 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5287.18 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No