Information card for entry 7005131

Structure parameters

• Formula: C23 H25 F3 N O7 P Pd S
• Calculated formula: C23 H25 F3 N O7 P Pd S
• SMILES: [Pd]12([P]3(OCC4OCC([N]1=4)(C)C)Oc1ccccc1c1ccccc31)[O]=C(CC2)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Phosphinito- and phosphonito-oxazoline Pd(II) complexes as CO/ethylene insertion intermediates: synthesis and structural characterization.
• Authors of publication: Agostinho, Magno; Braunstein, Pierre; Welter, Richard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 7
• Pages of publication: 759 - 770
• a: 18.617 ± 0.0005 Å
• b: 12.404 ± 0.0006 Å
• c: 11.676 ± 0.0013 Å
• α: 90°
• β: 104.533 ± 0.0017°
• γ: 90°
• Cell volume: 2610 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1534
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No