Information card for entry 4071090

Structure parameters

• Formula: C25 H31 F6 Fe N2 P Pd
• Calculated formula: C25 H31 F6 Fe N2 P Pd
• SMILES: [Pd]123([N](=C[c]45[Fe]6789%10%11%12([cH]%13[cH]6[cH]7[cH]8[cH]9%13)[cH]4[cH]%10[cH]%11[cH]5%12)CCC[N]1(C)C)C[CH]2=[CH]3c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Chelate-Size Effects on the Structures, Chemical Behavior, Properties, and Catalytic Activity of the New Palladium(II)−Allyl Complexes [Pd(η3-1-R1-C3H4){FcCHN-CH2-(CH2)n-NMe2}][PF6] {Fc = (η5-C5H5)Fe(η5-C5H4),n= 2 or 1, and R1= H or Ph}
• Authors of publication: Pérez, Sonia; López, Concepción; Bosque, Ramon; Solans, Xavier; Font-Bardía, Mercè; Roig, Anna; Molins, Elies; van Leeuwen, Piet W. N. M.; van Strijdonck, Gino P. F.; Freixa, Zoraida
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 17
• Pages of publication: 4288
• a: 11.248 ± 0.01 Å
• b: 12.039 ± 0.006 Å
• c: 19.803 ± 0.004 Å
• α: 90°
• β: 90 ± 0.03°
• γ: 90°
• Cell volume: 2682 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 c n
• Hall space group symbol: P -2n 2a
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No