Information card for entry 7014791

Structure parameters

• Formula: C27 H26 Cl N2 O P Pd S3
• Calculated formula: C27 H26 Cl N2 O P Pd S3
• SMILES: [Pd]12(Cl)[S]=P(Nc3c2c(ccc3)C(=[S]1)Nc1ccccc1)(c1ccccc1)c1ccccc1.O=S(C)C
• Title of publication: Synthesis, catalytic activity, and photophysical properties of 5,6-membered Pd and Pt SCS'-pincer complexes based on thiophosphorylated 3-amino(hydroxy)benzoic acid thioanilides.
• Authors of publication: Aleksanyan, D. V.; Kozlov, V. A.; Nelyubina, Y. V.; Lyssenko, K. A.; Puntus, L. N.; Gutsul, E. I.; Shepel, N. E.; Vasil'ev, A. A.; Petrovskii, P. V.; Odinets, I. L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 1535 - 1546
• a: 8.5061 ± 0.0006 Å
• b: 9.2117 ± 0.0007 Å
• c: 17.5787 ± 0.0013 Å
• α: 101.584 ± 0.002°
• β: 94.219 ± 0.001°
• γ: 90.813 ± 0.001°
• Cell volume: 1345.09 ± 0.17 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: 0.0344
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0551
• 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