Information card for entry 7005130

Structure parameters

• Formula: C22 H27 F3 N O7 P Pd S
• Calculated formula: C22 H27 F3 N O7 P Pd S
• SMILES: [Pd]1([P]2(OC(C3OCC([N]1=3)(C)C)(C)C)Oc1ccccc1c1ccccc21)([OH2])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: 27.511 ± 0.0005 Å
• b: 10.411 ± 0.0002 Å
• c: 20.747 ± 0.0005 Å
• α: 90°
• β: 117.16 ± 0.0008°
• γ: 90°
• Cell volume: 5287.07 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No