Information card for entry 7043937

Structure parameters

• Chemical name: trichloro[(S)-3-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-1-(1-phenylethyl)-1H-imidazol-3-ium-κ1N]palladium(II)
• Formula: C18 H23 Cl3 N4 Pd
• Calculated formula: C18 H23 Cl3 N4 Pd
• SMILES: [Pd](Cl)(Cl)(Cl)[n]1n(CCn2cc[n+]([C@@H](C)c3ccccc3)c2)c(cc1C)C
• Title of publication: Dissimilar Catalytic Behavior of Molecular or Colloidal Palladium Systems with a New NHC Ligand
• Authors of publication: Gómez-Villarraga, Fernando; De Tovar, Jonathan; Guerrero, Miguel; Nolis, Pau; Parella, Teodor; Lecante, Pierre; Romero, Nuria; Escriche, Lluís; Bofill, Roger; Ros, Josep; SALA, XAVIER; Philippot, Karine; García-Antón, Jordi
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.9601 ± 0.0003 Å
• b: 12.4291 ± 0.0003 Å
• c: 13.7982 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2051.15 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No