Information card for entry 4071625

Structure parameters

• Formula: C26 H21 Cl N P Pd S2
• Calculated formula: C26 H21 Cl N P Pd S2
• SMILES: [Pd]12(c3c(C(=[S]1)NCc1ccccc1)cccc3P(=[S]2)(c1ccccc1)c1ccccc1)Cl
• Title of publication: Cyclopalladated Complexes of 3-Thiophosphorylbenzoic Acid Thioamides: Hybrid Pincer Ligands of a New Type. Synthesis, Catalytic Activity, and Photophysical Properties
• Authors of publication: Kozlov, V. A.; Aleksanyan, D. V.; Nelyubina, Yu. V.; Lyssenko, K. A.; Gutsul, E. I.; Puntus, L. N.; Vasil’ev, A. A.; Petrovskii, P. V.; Odinets, I. L.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 16
• Pages of publication: 4062
• a: 12.7414 ± 0.0002 Å
• b: 12.7768 ± 0.0002 Å
• c: 15.1936 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2473.43 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No