Information card for entry 4063885

Structure parameters

• Formula: C25 H17 Cl N O P Pd S2
• Calculated formula: C25 H17 Cl N O P Pd S2
• SMILES: [Pd]12(c3c(c4sc5c([n]24)cccc5)cccc3OP(=[S]1)(c1ccccc1)c1ccccc1)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: 9.9749 ± 0.0009 Å
• b: 20.4107 ± 0.0019 Å
• c: 11.654 ± 0.0011 Å
• α: 90°
• β: 108.592 ± 0.002°
• γ: 90°
• Cell volume: 2248.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0264
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No