Information card for entry 7030719

Structure parameters

• Formula: C55 H52 Cl8 Fe N2 P4 S2
• Calculated formula: C55 H52 Cl8 Fe N2 P4 S2
• SMILES: [Fe]1(Cl)(Cl)N(P(c2ccccc2)(c2ccccc2)=CP(=S)(c2ccccc2)c2ccccc2)CCN1P(c1ccccc1)(c1ccccc1)=CP(=S)(c1ccccc1)c1ccccc1.ClCCl.ClCCl.ClCCl
• 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: 13.7 ± 0.001 Å
• b: 15.476 ± 0.001 Å
• c: 15.866 ± 0.001 Å
• α: 91.952 ± 0.001°
• β: 114.158 ± 0.001°
• γ: 103.426 ± 0.001°
• Cell volume: 2953.7 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7000606
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No