Information card for entry 7218559

Structure parameters

• Formula: C16 H15 Cl2 N3 Pd S
• Calculated formula: C16 H15 Cl2 N3 Pd S
• SMILES: c1ccccc1Cn1cc2C[S](c3ccccc3)[Pd](Cl)(Cl)[n]2n1
• Title of publication: Palladium(II) complexes bearing 1,2,3-triazole based organosulfur/ selenium ligand: synthesis, structure and applications in Heck and Suzuki-Miyaura coupling as catalyst via palladium nanoparticles
• Authors of publication: Singh, Ajai kumar; Saleem, Fariha; Rao, Gyandshwar Kumar; Kumar, Arun; Kumar, Satyendra; Singh, Mahabir Pratap
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 8.482 ± 0.003 Å
• b: 11.062 ± 0.004 Å
• c: 18.913 ± 0.007 Å
• α: 90°
• β: 92.849 ± 0.006°
• γ: 90°
• Cell volume: 1772.4 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.276
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No