Information card for entry 4072470

Structure parameters

• Formula: C27 H28 F6 Fe N O P Pd S
• Calculated formula: C27 H28 F6 Fe N O P Pd S
• SMILES: [Pd]123([S](c4c([N]1=C[c]15[Fe]6789%10%11%12([cH]%13[cH]6[cH]7[cH]8[cH]9%13)[cH]1[cH]%10[cH]%11[cH]5%12)cccc4)C)C[CH]2=[CH]3c1ccccc1.O.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Heterodimetallic Palladium(II) Complexes with Bidentate (N,S) or Terdentate (C,N,S)-Ferrocenyl Ligands. The Effect of the Ligand Donor Atoms on the Regioselectivity of the Allylic Alkylation of Cinnamyl Acetate
• Authors of publication: López, Concepción; Pérez, Sonia; Solans, Xavier; Font-Bardía, Mercè; Roig, Anna; Molins, Elies; van Leeuwen, Piet W. N. M.; van Strijdonck, Gino P. F.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 571
• a: 10.075 ± 0.01 Å
• b: 15.148 ± 0.004 Å
• c: 19.533 ± 0.007 Å
• α: 84.67 ± 0.03°
• β: 79.2 ± 0.05°
• γ: 83.55 ± 0.04°
• Cell volume: 2902 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2259
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No