Information card for entry 7030721

Structure parameters

• Formula: C53 H50 B Cl3 F4 Fe N2 P4
• Calculated formula: C53 H50 B Cl3 F4 Fe N2 P4
• SMILES: [Fe]123(Cl)[P](CP(=[N]2CC[N]3=P(c2ccccc2)(c2ccccc2)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Coordination of tetradentate X2N2 (X = P, S, O) ligands to iron(II) metal center and catalytic application in the transfer hydrogenation of ketones
• Authors of publication: Buchard, Antoine; Heuclin, Hadrien; Auffrant, Audrey; Le Goff, Xavier F.; Le Floch, Pascal
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 9
• Pages of publication: 1659 - 1667
• a: 10.868 ± 0.001 Å
• b: 13.934 ± 0.001 Å
• c: 18.166 ± 0.001 Å
• α: 100.819 ± 0.001°
• β: 101.043 ± 0.001°
• γ: 102.516 ± 0.001°
• Cell volume: 2559.3 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7000608
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No