Information card for entry 1556285

Structure parameters

• Formula: C14 H14 Cl2 N2 O5 Pd S
• Calculated formula: C14 H14 Cl2 N2 O5 Pd S
• SMILES: c12cc(cc[n]1[Pd](Cl)(Cl)[n]1ccc(C(=O)O)cc21)C(=O)O.CS(=O)C
• Title of publication: Conjugate addition of arylboronic acids to α,β-unsaturated carbonyl compounds in aqueous medium using Pd(ii) complexes with dihydroxy-2,2′-bipyridine ligands: homogeneous or heterogeneous nano-catalysis?
• Authors of publication: Tomás-Mendivil, Eder; Díez, Josefina; Cadierno, Victorio
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2011
• Journal volume: 1
• Journal issue: 9
• Pages of publication: 1605
• a: 7.6738 ± 0.0003 Å
• b: 10.4974 ± 0.0004 Å
• c: 12.5545 ± 0.0004 Å
• α: 112.689 ± 0.003°
• β: 90.017 ± 0.003°
• γ: 108.646 ± 0.003°
• Cell volume: 875.2 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0288
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No