Information card for entry 7050698

Structure parameters

• Formula: C50 H50 Cl2 F6 N2 O6 P2 Pd2 S4
• Calculated formula: C50 H50 Cl2 F6 N2 O6 P2 Pd2 S4
• SMILES: c12[Pd]3([N](=Cc2c(ccc1)Cl)CC[S]3C)[P](CCCC[P](c1ccccc1)(c1ccccc1)[Pd]12c3cccc(c3C=[N]1CC[S]2C)Cl)(c1ccccc1)c1ccccc1.FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-]
• 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: 10.3501 ± 0.0015 Å
• b: 11.1288 ± 0.0016 Å
• c: 12.78 ± 0.0019 Å
• α: 74.691 ± 0.003°
• β: 82.642 ± 0.003°
• γ: 82.434 ± 0.003°
• Cell volume: 1400.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No