Information card for entry 4067514

Structure parameters

• Formula: C25 H20 N O P S
• Calculated formula: C25 H20 N O P S
• Title of publication: Cyclopalladation ofmeta-(Diphenylthiophosphoryloxy)benzaldimines:NCSand UnexpectedNCO5,6-Membered Pincer Palladium Complexes
• Authors of publication: Kozlov, V. A.; Aleksanyan, D. V.; Nelyubina, Yu. V.; Lyssenko, K. A.; Vasil’ev, A. A.; Petrovskii, P. V.; Odinets, I. L.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 9
• Pages of publication: 2054
• a: 10.108 ± 0.002 Å
• b: 16.831 ± 0.004 Å
• c: 12.13 ± 0.003 Å
• α: 90°
• β: 91.406 ± 0.008°
• γ: 90°
• Cell volume: 2063 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0758
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No