Information card for entry 4066707

Structure parameters

• Formula: C27 H31 F6 N4 O2 P Pd
• Calculated formula: C27 H31 F6 N4 O2 P Pd
• SMILES: [Pd]12([n]3c(c4[n]1cccc4)cccc3C(OC)C)(C)[n]1ccccc1c1[n]2c(ccc1)C(C)OC.[P](F)(F)(F)(F)(F)[F-]
• 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: 10.303 ± 0.003 Å
• b: 11.188 ± 0.003 Å
• c: 14.192 ± 0.003 Å
• α: 100.55 ± 0.02°
• β: 108.3 ± 0.02°
• γ: 97.26 ± 0.02°
• Cell volume: 1497 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0768
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No