Information card for entry 1512708

Structure parameters

• Formula: C11 H16 Cl2 N2 O Pd S
• Calculated formula: C11 H16 Cl2 N2 O Pd S
• SMILES: [Pd]1([S](c2ncccc2)CC[N]21CCOCC2)(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: 8.246 ± 0.003 Å
• b: 9.628 ± 0.004 Å
• c: 10.664 ± 0.004 Å
• α: 110.868 ± 0.007°
• β: 110.368 ± 0.006°
• γ: 97.375 ± 0.009°
• Cell volume: 710.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No