Information card for entry 7044614

Structure parameters

• Formula: C24 H25 Br2 F6 N2 O11.5 Pd2
• Calculated formula: C20 H14 Br2 F6 N2 O6 Pd2
• SMILES: c12c(cc(cc1)Br)NC(C)=[O][Pd]12[O]=C(O[Pd]2(c3c(cc(cc3)Br)NC(C)=[O]2)[O]=C(O1)C(F)(F)F)C(F)(F)F
• Title of publication: The Role of Trinuclear Species in Palladium Acetate/Trifluoroacetic Acid Catalytic System
• Authors of publication: Váňa, Jiří; Lang, Jan; Šoltésová, Mária; Hanusek, Jiri; Růžička, Aleš; Sedlák, Miloš; Roithova, Jana
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 26.08 ± 0.0017 Å
• b: 26.08 ± 0.0017 Å
• c: 28.279 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16657.5 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No