Information card for entry 4067520

Structure parameters

• Formula: C26 H21 Cl3 N O2 P Pd
• Calculated formula: C26 H21 Cl3 N O2 P Pd
• SMILES: [Pd]12(c3c(OP(=[O]2)(c2ccccc2)c2ccccc2)cccc3C=[N]1c1ccccc1)Cl.C(Cl)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: 30.418 ± 0.007 Å
• b: 9.9067 ± 0.0018 Å
• c: 17.049 ± 0.004 Å
• α: 90°
• β: 104.959 ± 0.009°
• γ: 90°
• Cell volume: 4963.5 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No