Information card for entry 4063600

Structure parameters

• Formula: C100 H95 B2 Fe N5 P2
• Calculated formula: C100 H95 B2 Fe N5 P2
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Fe]123([P](c4ccccc4C)(c4ccccc4C)CC=[N]2[C@@H](c2ccccc2)[C@@H]([N]3=CC[P]1(c1ccccc1C)c1ccccc1C)c1ccccc1)([N]#CC)[N]#CC.N#CC
• 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: 21.887 ± 0.004 Å
• b: 22.196 ± 0.004 Å
• c: 22.358 ± 0.005 Å
• α: 101.6 ± 0.03°
• β: 104.57 ± 0.03°
• γ: 118.8 ± 0.03°
• Cell volume: 8521 ± 6 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1473
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No