Information card for entry 4301197

Structure parameters

• Formula: C44 H40 B2 F8 Fe N4 P2
• Calculated formula: C44 H40 B2 F8 Fe N4 P2
• SMILES: [Fe]123([P](c4c(C=[N]2CC[N]3=Cc2ccccc2[P]1(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: 9.834 ± 0.0003 Å
• b: 32.8133 ± 0.001 Å
• c: 38.8071 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12522.5 ± 0.7 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.1588
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No