Information card for entry 1512704

Structure parameters

• Formula: C12 H18 Cl2 N2 Pd S
• Calculated formula: C12 H18 Cl2 N2 Pd S
• SMILES: [Pd]1([S](c2ncccc2)CC[N]21CCCCC2)(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: 7.9462 ± 0.0013 Å
• b: 8.5467 ± 0.0014 Å
• c: 11.3279 ± 0.0018 Å
• α: 94.118 ± 0.003°
• β: 101.201 ± 0.002°
• γ: 101.223 ± 0.002°
• Cell volume: 735.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No