Information card for entry 7044141

Structure parameters

• Formula: C44 H50 Cl6 N10 Pd3 Se2
• Calculated formula: C44 H50 Cl6 N10 Pd3 Se2
• SMILES: c1(ccccc1)[Se](CCN1C(N(c2c1cccc2)C)=[Pd]([N]#CC)(Cl)Cl)[Pd](Cl)(Cl)[Se](c1ccccc1)CCN1C(N(c2c1cccc2)C)=[Pd]([N]#CC)(Cl)Cl.N#CC.N#CC.N#CC.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: 8.38 ± 0.002 Å
• b: 11.721 ± 0.003 Å
• c: 14.883 ± 0.004 Å
• α: 67.79 ± 0.02°
• β: 81.88 ± 0.03°
• γ: 82.02 ± 0.02°
• Cell volume: 1334 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No