Information card for entry 4078382

Structure parameters

• Formula: C35 H39 F3 N4 O7.33 Pd S
• Calculated formula: C35 H37.6667 F3 N4 O7.33333 Pd S
• SMILES: [Pd]12([n]3c(c4[n]2cccc4)cccc3)[O]=C(c2c(C1=Nc1c(cccc1C)C)c(OC)c(OC)c(OC)c2)NC(C)(C)C.S(=O)(=O)([O-])C(F)(F)F.CC(=O)C
• Title of publication: Palladium-Assisted Formation of Carbon−Carbon Bonds. 7.1Reactions of (2,3,4-Trimethoxy-6-X-phenyl)palladium Complexes with Alkynes (X = C(O)NHBut) and Isocyanides (X = C(O)NHBut, C(O)Me, CHO): Crystal and Molecular Structures of [Pd{C6H{C(O)NHBut}-6-(OMe)3-2,3,4}(bpy)](CF3SO3), [Pd{C(CO2Me)C(CO2Me)C6H{C(O)NHBut}-6-(OMe)3-2,3,4)}- Cl(PPh3)], [Pd{C(NXy)C6H{C(O)NHBut}-6-(OMe)3-2,3,4}- (bpy)](CF3SO3), and the Ketenimine 2-(2,6-Dimethylphenyl)-1-(((2,6-dimethylphenyl)imino)- methylene)-5,6,7-trimethoxy-3-oxoisoindoline
• Authors of publication: Vicente, José; Abad, José-Antonio; Shaw, Kenneth F.; Gil-Rubio, Juan; Ramírez de Arellano, M. Carmen; Jones, Peter G.
• Journal of publication: Organometallics
• Year of publication: 1997
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 4557
• a: 13.241 ± 0.002 Å
• b: 18.728 ± 0.002 Å
• c: 23.258 ± 0.003 Å
• α: 72.406 ± 0.008°
• β: 89.433 ± 0.008°
• γ: 88.567 ± 0.01°
• Cell volume: 5495.9 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.0822
• Goodness-of-fit parameter for all reflections: 0.81
• Goodness-of-fit parameter for significantly intense reflections: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No