Information card for entry 4071622

Structure parameters

• Formula: C26 H22 N O P S
• Calculated formula: C26 H22 N O P S
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1cc(ccc1)C(=S)NCc1ccccc1
• 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: 12.2827 ± 0.0009 Å
• b: 17.2457 ± 0.0013 Å
• c: 10.7969 ± 0.0008 Å
• α: 90°
• β: 103.48 ± 0.02°
• γ: 90°
• Cell volume: 2224 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No