Information card for entry 4063883

Structure parameters

• Formula: C25 H18 N P S2
• Calculated formula: C25 H18 N P S2
• SMILES: P(=S)(c1cc(ccc1)c1sc2c(n1)cccc2)(c1ccccc1)c1ccccc1
• 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: 7.196 ± 0.0008 Å
• b: 11.8679 ± 0.0013 Å
• c: 13.0523 ± 0.0015 Å
• α: 107.189 ± 0.003°
• β: 101.533 ± 0.002°
• γ: 100.036 ± 0.002°
• Cell volume: 1010.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No