Information card for entry 4066708

Structure parameters

• Formula: C29 H35 F6 N4 P Pd
• Calculated formula: C29 H35 F6 N4 P Pd
• SMILES: [Pd]12([n]3c(c4[n]1cccc4)cccc3[C@H](CC)C)([n]1ccccc1c1[n]2c(ccc1)[C@H](CC)C)C.[P](F)(F)(F)(F)(F)[F-].[Pd]12([n]3c(c4[n]1cccc4)cccc3[C@@H](CC)C)([n]1ccccc1c1[n]2c(ccc1)[C@@H](CC)C)C.[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: 12.624 ± 0.002 Å
• b: 23.917 ± 0.004 Å
• c: 10.31 ± 0.002 Å
• α: 90°
• β: 90.61 ± 0.02°
• γ: 90°
• Cell volume: 3112.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No