Information card for entry 7005134

Structure parameters

• Formula: C20 H23 F3 N O5 P Pd S
• Calculated formula: C20 H23 F3 N O5 P Pd S
• SMILES: [Pd]1([P](OCC2OCC([N]1=2)(C)C)(c1ccccc1)c1ccccc1)(OS(=O)(=O)C(F)(F)F)C
• 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: 11.58 ± 0.0002 Å
• b: 9.109 ± 0.0002 Å
• c: 22.666 ± 0.0004 Å
• α: 90°
• β: 90.671 ± 0.0009°
• γ: 90°
• Cell volume: 2390.7 ± 0.08 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: 0.0809
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No