Information card for entry 1515620

Structure parameters

• Common name: LTP198
• Formula: C20 H26 N O4.5 Pd S
• Calculated formula: C20 H26 N O4.5 Pd S
• SMILES: [Pd]1(C=C(NC(=[O]1)C)c1ccc2ccccc2c1)(OC(=O)C)[S](C)(C)=O.CCOCC
• Title of publication: Synthesis and characterization of a cyclic vinylpalladium(ii) complex: vinylpalladium species as the possible intermediate in the catalytic direct olefination reaction of enamide
• Authors of publication: Xu, Yun-He; Chok, Yew Keong; Loh, Teck-Peng
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1822
• a: 13.1411 ± 0.0006 Å
• b: 18.9878 ± 0.001 Å
• c: 8.625 ± 0.0004 Å
• α: 90°
• β: 106.879 ± 0.002°
• γ: 90°
• Cell volume: 2059.4 ± 0.17 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No