Information card for entry 4067521

Structure parameters

• Formula: C16 H26 Cl2 N2 O2 Pd S2
• Calculated formula: C16 H26 Cl2 N2 O2 Pd S2
• SMILES: c1(ccccc1)[NH2][Pd]([NH2]c1ccccc1)(Cl)Cl.S(=O)(C)C.CS(C)=O
• 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: 12.9314 ± 0.0013 Å
• b: 5.7541 ± 0.0006 Å
• c: 15.1045 ± 0.0015 Å
• α: 90°
• β: 110.45 ± 0.002°
• γ: 90°
• Cell volume: 1053.07 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No