Information card for entry 7005132

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]3(OC(C4OCC([N]1=4)(C)C)(C)C)Oc1c(c4c3cccc4)cccc1)[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: 12.186 ± 0.001 Å
• b: 14.617 ± 0.001 Å
• c: 16.104 ± 0.001 Å
• α: 90°
• β: 105.62 ± 0.05°
• γ: 90°
• Cell volume: 2762.6 ± 0.8 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: 0.1133
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No