Information card for entry 1512707

Structure parameters

• Formula: C12 H17 Cl2 N O Pd S
• Calculated formula: C12 H17 Cl2 N O Pd S
• SMILES: [Pd]1([S](CC[N]21CCOCC2)c1ccccc1)(Cl)Cl
• Title of publication: Synthesis and structural chemistry of N-{2-(arylthio/seleno) ethyl}morpholine/piperidine-palladium(II) complexes as potent catalysts for the Heck reaction
• Authors of publication: Pradhumn Singh; Dipanwita Das; Om Prakash; Ajai K. Singh
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 393
• Pages of publication: 77 - 84
• a: 7.739 ± 0.0019 Å
• b: 9.812 ± 0.002 Å
• c: 37.95 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2881.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No