Information card for entry 4063886

Structure parameters

• Formula: C26 H19 Cl3 N O P Pd S2
• Calculated formula: C26 H19 Cl3 N O P Pd S2
• SMILES: [Pd]12(c3c(Oc4sc5c([n]24)cccc5)cccc3P(=[S]1)(c1ccccc1)c1ccccc1)Cl.C(Cl)Cl
• Title of publication: Hybrid Thiophosphoryl‒Benzothiazole Palladium SCN-Pincer Complexes: Synthesis and Effect of Structure Modifications on Catalytic Performance in the Suzuki Cross-Coupling
• Authors of publication: Kozlov, Vladimir A.; Aleksanyan, Diana V.; Nelyubina, Yulia V.; Lyssenko, Konstantin A.; Petrovskii, Pavel V.; Vasil’ev, Andrei A.; Odinets, Irina L.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 11
• Pages of publication: 2920
• a: 8.877 ± 0.0004 Å
• b: 11.9311 ± 0.0005 Å
• c: 13.0779 ± 0.0005 Å
• α: 84.727 ± 0.0011°
• β: 79.533 ± 0.001°
• γ: 71.316 ± 0.001°
• Cell volume: 1289.44 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No