Information card for entry 4067519

Structure parameters

• Formula: C23 H23 Cl N O P Pd S
• Calculated formula: C23 H23 Cl N O P Pd S
• SMILES: [Pd]12(c3c(OP(=[S]1)(c1ccccc1)c1ccccc1)cccc3C=[N]2C(C)(C)C)Cl
• 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: 15.55 ± 0.003 Å
• b: 16.818 ± 0.004 Å
• c: 16.818 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4398.2 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0673
• 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: No
• Has Fobs: No