Information card for entry 7101622

Structure parameters

• Formula: C20 H23 F3 N O4 P Pd S
• Calculated formula: C20 H23 F3 N O4 P Pd S
• SMILES: [Pd]1([P](CC2OCC([N]1=2)(C)C)(c1ccccc1)c1ccccc1)(OS(=O)(=O)C(F)(F)F)C
• Title of publication: Structurally characterized intermediates in the stepwise insertion of CO-ethylene or CO-methyl acrylate into the metal-carbon bond of Pd(II) complexes stabilized by (phosphinomethyl)oxazoline ligands.
• Authors of publication: Agostinho, Magno; Braunstein, Pierre
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 1
• Pages of publication: 58 - 60
• a: 8.333 ± 0.001 Å
• b: 9.827 ± 0.002 Å
• c: 14.261 ± 0.003 Å
• α: 92.55 ± 0.05°
• β: 100.18 ± 0.05°
• γ: 98.93 ± 0.05°
• Cell volume: 1132.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No