Information card for entry 7101625

Structure parameters

• Formula: C46 H50 F6 N2 O14 P2 Pd2 S2
• Calculated formula: C46 H50 F6 N2 O14 P2 Pd2 S2
• SMILES: [Pd]12([P](CC3OCC[N]1=3)(c1ccccc1)c1ccccc1)[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: 11.274 ± 0.0005 Å
• b: 14.827 ± 0.0005 Å
• c: 17.445 ± 0.0009 Å
• α: 73.431 ± 0.0016°
• β: 85.155 ± 0.0015°
• γ: 73.249 ± 0.0014°
• Cell volume: 2676.4 ± 0.2 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: 0.1231
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No