Information card for entry 7038596

Structure parameters

• Formula: C25 H22 Cl4 N2 Pd S
• Calculated formula: C25 H22 Cl4 N2 Pd S
• SMILES: [Pd]12(c3n(c4c(cccc4)c3C=[N]2Cc2ccccc2)CC[S]1c1ccccc1)Cl.ClC(Cl)Cl
• Title of publication: Palladacycles of unsymmetrical (N,C(-),E) (E = S/Se) pincers based on indole: their synthesis, structure and application in the catalysis of Heck coupling and allylation of aldehydes.
• Authors of publication: Singh, Mahabir P.; Saleem, Fariha; Rao, Gyandshwar K.; Kumar, S.; Joshi, Hemant; Singh, Ajai K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 6718 - 6725
• a: 12.196 ± 0.003 Å
• b: 10.072 ± 0.002 Å
• c: 21.811 ± 0.005 Å
• α: 90°
• β: 105.121 ± 0.006°
• γ: 90°
• Cell volume: 2586.5 ± 1 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: 0.1165
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No