Information card for entry 7050697

Structure parameters

• Formula: C10 H11 Cl2 N Pd S
• Calculated formula: C10 H11 Cl2 N Pd S
• SMILES: [Pd]12(c3cccc(Cl)c3C=[N]2CC[S]1C)Cl
• Title of publication: Cyclopalladated compounds derived from a [C,N,S] terdentate ligand: synthesis, characterization and reactivity. Crystal and molecular structures of [Pd{2-ClC6H3C(H)NCH2CH2SMe}(Cl)] and [{Pd[2-ClC6H3C(H)NCH2CH2SMe]}2{µ-Ph2P(CH2)4PPh2}][CF3SO3]2
• Authors of publication: Fernández, Alberto; Vázquez-García, Digna; Fernández, Jesús J.; López-Torres, Margarita; Suárez, Antonio; Castro-Juiz, Samuel; Ortigueira, Juan M.; Vila, José M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 105
• a: 8.2411 ± 0.0001 Å
• b: 15.2287 ± 0.0002 Å
• c: 19.3672 ± 0.0001 Å
• α: 90°
• β: 90.207 ± 0.001°
• γ: 90°
• Cell volume: 2430.59 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No