Information card for entry 4086707

Structure parameters

• Formula: C34 H38 F3 N7 O2 Pd
• Calculated formula: C34 H38 F3 N7 O2 Pd
• SMILES: [Pd]1(c2c(NC(=[N]1c1c(cccc1)C)Nc1c(cccc1)C)c(ccc2)C)([n]1[nH]c(cc1C)C)[n]1[nH]c(cc1C)C.FC(F)(F)C(=O)[O-]
• 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: 13.2622 ± 0.0009 Å
• b: 19.4582 ± 0.001 Å
• c: 13.7721 ± 0.0008 Å
• α: 90°
• β: 97.212 ± 0.007°
• γ: 90°
• Cell volume: 3525.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.217
• Weighted residual factors for all reflections included in the refinement: 0.2394
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No