Information card for entry 7101621

Structure parameters

• Formula: C18 H19 F3 N O4 P Pd S
• Calculated formula: C18 H19 F3 N O4 P Pd S
• SMILES: [Pd]1([P](CC2OCC[N]1=2)(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: 17.471 ± 0.0002 Å
• b: 13.178 ± 0.0002 Å
• c: 29.302 ± 0.0003 Å
• α: 90°
• β: 107.12 ± 0.0006°
• γ: 90°
• Cell volume: 6447.36 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1742
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No