Information card for entry 4301196

Structure parameters

• Formula: C50 H49 Cl4 Fe2 N7 P2
• Calculated formula: C50 H49 Cl4 Fe2 N7 P2
• SMILES: [Fe]123([N](=Cc4c([P]3(c3ccccc3)c3ccccc3)cccc4)CC[N]1=Cc1c([P]2(c2ccccc2)c2ccccc2)cccc1)([N]#CC)[N]#CC.[Fe](Cl)(Cl)(Cl)Cl.N#CC.N#CC.N#CC
• 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: 33.049 ± 0.005 Å
• b: 33.049 ± 0.005 Å
• c: 19.333 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21116 ± 6 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No