Information card for entry 4066709

Structure parameters

• Formula: C28 H30 Cl F6 N4 P Pd2
• Calculated formula: C28 H30 Cl F6 N4 P Pd2
• SMILES: [P](F)(F)(F)(F)(F)[F-].c12[n]3c(c4cccc[n]4[Pd]3(CC[C@H]2C)[Cl][Pd]23[n]4c(c5cccc([n]25)[C@@H](CC3)C)cccc4)ccc1.[P](F)(F)(F)(F)(F)[F-].c12[n]3c(c4cccc[n]4[Pd]3(CC[C@@H]2C)[Cl][Pd]23[n]4c(c5cccc([n]25)[C@H](CC3)C)cccc4)ccc1
• Title of publication: Addressing the Poly- to Oligo-ketone Selectivity in Styrene Carbonylation Catalyzed by Palladium/bpy Complexes. Effect of the 6-Alkyl Substitution
• Authors of publication: D’Amora, Angela; Fanfoni, Lidia; Cozzula, Daniela; Guidolin, Nicol; Zangrando, Ennio; Felluga, Fulvia; Gladiali, Serafino; Benedetti, Fabio; Milani, Barbara
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 20
• Pages of publication: 4472
• a: 10.868 ± 0.003 Å
• b: 16.494 ± 0.004 Å
• c: 16.664 ± 0.004 Å
• α: 90°
• β: 93.66 ± 0.02°
• γ: 90°
• Cell volume: 2981 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No