Information card for entry 4086709

Structure parameters

• Formula: C32 H38 F6 N7 P Pd
• Calculated formula: C32 H38 F6 N7 P Pd
• SMILES: [Pd]1(c2c(NC(=[N]1c1ccccc1C)Nc1ccccc1C)c(ccc2)C)([n]1[nH]c(cc1C)C)[n]1[nH]c(cc1C)C.[P](F)(F)(F)(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: 12.996 ± 0.0015 Å
• b: 19.6317 ± 0.0014 Å
• c: 13.8257 ± 0.001 Å
• α: 90°
• β: 93.959 ± 0.009°
• γ: 90°
• Cell volume: 3519 ± 0.5 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: 0.1112
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No