Information card for entry 4078380

Structure parameters

• Formula: C25 H28 F3 N3 O7 Pd S
• Calculated formula: C25 H28 F3 N3 O7 Pd S
• SMILES: [Pd]12([n]3c(c4[n]2cccc4)cccc3)c2c(c(c(cc2C(=[O]1)NC(C)(C)C)OC)OC)OC.S(=O)(=O)(C(F)(F)F)[O-]
• 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: 10.359 ± 0.003 Å
• b: 11.293 ± 0.003 Å
• c: 12.924 ± 0.003 Å
• α: 107.29 ± 0.02°
• β: 103.18 ± 0.02°
• γ: 102.08 ± 0.02°
• Cell volume: 1341.7 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.0731
• Goodness-of-fit parameter for all reflections: 1.083
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No