Information card for entry 7002433

Structure parameters

• Formula: C22 H25 Cl N2 O P2 Pd S2
• Calculated formula: C22 H25 Cl N2 O P2 Pd S2
• SMILES: [Pd]12(Cl)[S]=P(Oc3c2c(P(=[S]1)(c1ccccc1)c1ccccc1)ccc3)(N(C)C)N(C)C
• Title of publication: 5,6-Membered palladium pincer complexes of 1-thiophosphoryloxy-3-thiophosphorylbenzenes. Synthesis, X-ray structure, and catalytic activity
• Authors of publication: Kozlov, V. A.; Aleksanyan, D. V.; Nelyubina, Yu. V.; Lyssenko, K. A.; Gutsul, E. I.; Vasil'ev, A. A.; Petrovskii, P. V.; Odinets, I. L.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 40
• Pages of publication: 8657 - 8666
• a: 8.6417 ± 0.0004 Å
• b: 10.3955 ± 0.0005 Å
• c: 13.6809 ± 0.0007 Å
• α: 95.103 ± 0.005°
• β: 98.15 ± 0.005°
• γ: 95.827 ± 0.005°
• Cell volume: 1203.64 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No