Information card for entry 4072471

Structure parameters

• Formula: C21 H22 F6 Fe N P Pd S
• Calculated formula: C21 H22 F6 Fe N P Pd S
• SMILES: [Pd]123([S](c4c(/[N]1=C/[c]15[cH]6[Fe]789%10%11%121([cH]1[cH]7[cH]8[cH]9[cH]%101)[cH]6[cH]%11[cH]5%12)cccc4)C)[CH2]=[CH]2C3.[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: 9.78 ± 0.001 Å
• b: 10.513 ± 0.001 Å
• c: 22.371 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2300.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0441
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.1334
• Weighted residual factors for significantly intense reflections: 0.1059
• Goodness-of-fit parameter for all reflections: 1.226
• Goodness-of-fit parameter for significantly intense reflections: 0.997
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No