Information card for entry 4072692

Structure parameters

• Formula: C16 H24 Cl4 N6 Pd
• Calculated formula: C16 H24 Cl4 N6 Pd
• SMILES: c1n(CCCC#N)c[n+](c1)C.[Pd](Cl)(Cl)([Cl-])[Cl-].c1n(cc[n+]1C)CCCC#N
• Title of publication: Development of Nitrile-Functionalized Ionic Liquids for C−C Coupling Reactions: Implication of Carbene and Nanoparticle Catalysts
• Authors of publication: Fei, Zhaofu; Zhao, Dongbin; Pieraccini, Daniela; Ang, Wee Han; Geldbach, Tilmann J.; Scopelliti, Rosario; Chiappe, Cinzia; Dyson, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1588
• a: 14.3813 ± 0.0014 Å
• b: 10.8029 ± 0.0008 Å
• c: 14.5861 ± 0.0012 Å
• α: 90°
• β: 100.679 ± 0.013°
• γ: 90°
• Cell volume: 2226.8 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No