Information card for entry 4301200

Structure parameters

• Formula: C56 H48 B2 F8 Fe N4 P2
• Calculated formula: C56 H48 B2 F8 Fe N4 P2
• SMILES: [Fe]123([P](c4c(C=[N]2[C@@H]([C@H]([N]3=Cc2ccccc2[P]1(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)cccc4)(c1ccccc1)c1ccccc1)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Synthesis and Characterization of Iron(II) Complexes with Tetradentate Diiminodiphosphine or Diaminodiphosphine Ligands as Precatalysts for the Hydrogenation of Acetophenone
• Authors of publication: Christine Sui-Seng; F. Nipa Haque; Alen Hadzovic; Anna-Maria Pütz; Valerie Reuss; Nils Meyer; Alan J. Lough; Marco Zimmer-De Iuliis; Robert H. Morris
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 735 - 743
• a: 22.3773 ± 0.0005 Å
• b: 11.3226 ± 0.0004 Å
• c: 20.5795 ± 0.0007 Å
• α: 90°
• β: 92.895 ± 0.002°
• γ: 90°
• Cell volume: 5207.6 ± 0.3 ų
• Cell temperature: 210 ± 1 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No