Information card for entry 7044140

Structure parameters

• Formula: C40 H44 Cl6 N8 Pd3 S2
• Calculated formula: C40 H44 Cl6 N8 Pd3 S2
• SMILES: N#CC.c12ccccc1N(C(N2CC[S]([Pd](Cl)([S](c1ccccc1)CCN1C(N(c2c1cccc2)C)=[Pd]([N]#CC)(Cl)Cl)Cl)c1ccccc1)=[Pd]([N]#CC)(Cl)Cl)C.N#CC
• Title of publication: Trinuclear complexes of palladium(II) with chalcogenated N-heterocyclic carbenes: catalysis of selective nitrile-primary amide interconversion and Sonogashira coupling
• Authors of publication: Singh, Ajai kumar; Dubey, Pooja; Gupta, Sonu
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.797 ± 0.003 Å
• b: 10.941 ± 0.003 Å
• c: 19.404 ± 0.006 Å
• α: 90°
• β: 97.804 ± 0.006°
• γ: 90°
• Cell volume: 2481.3 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0978
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No