Information card for entry 4086705

Structure parameters

• Formula: C49 H40 F6 N6 O4 Pd2
• Calculated formula: C56 H32 F6 N6 O4 Pd2
• SMILES: C1(=[N](c2ccccc2)[Pd]2([O]=C(O[Pd]3([N](=C(Nc4ccccc4)Nc4ccccc43)c3ccccc3)[O]=C(O2)C(F)(F)F)C(F)(F)F)c2c(N1)cccc2)Nc1ccccc1.c1(C)ccccc1.c1(C)ccccc1
• Title of publication: Syntheses, Structural Aspects, Solution Behavior, and Catalytic Utility of CyclopalladatedN,N′,N″-Triarylguanidines [κ2(C,N))Pd(Pyrazole)2X] (X = Br, OC(O)CF3, and PF6) in Suzuki‒Miyaura Coupling Reactions of Aryl Bromides
• Authors of publication: Agarwal, Pallavi; Thirupathi, Natesan; Nethaji, Munirathinam
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 18
• Pages of publication: 3112
• a: 20.0703 ± 0.0002 Å
• b: 20.0703 ± 0.0002 Å
• c: 13.4408 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5414.18 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No