Information card for entry 4086708

Structure parameters

• Formula: C34 H38 F3 N7 O5 Pd
• Calculated formula: C34 H38 F3 N7 O5 Pd
• SMILES: [Pd]1(c2c(NC(=[N]1c1ccccc1OC)Nc1ccccc1OC)c(OC)ccc2)([n]1[nH]c(cc1C)C)[n]1[nH]c(cc1C)C.[O-]C(=O)C(F)(F)F
• 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: 13.7133 ± 0.0009 Å
• b: 22.137 ± 0.003 Å
• c: 24.341 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7389.2 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No