Information card for entry 7101626

Structure parameters

• Formula: C25 H29 F3 N O7 P Pd S
• Calculated formula: C25 H29 F3 N O7 P Pd S
• SMILES: [Pd]12([P](c3ccccc3)(c3ccccc3)CC3OCC([N]1=3)(C)C)[O]=C(CC2C(=O)OC)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 8.927 ± 0.005 Å
• b: 12.268 ± 0.005 Å
• c: 13.682 ± 0.005 Å
• α: 76.667 ± 0.005°
• β: 87.664 ± 0.005°
• γ: 75.302 ± 0.005°
• Cell volume: 1410.1 ± 1.1 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: 0.0664
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No