Information card for entry 1543607

Structure parameters

• Formula: C20 H24 Cl2 N2 O4 Pd
• Calculated formula: C20 H24 Cl2 N2 O4 Pd
• SMILES: [Pd]1([n]2c(c3[n]1cccc3C(=O)OC(C)(C)C)c(ccc2)C(=O)OC(C)(C)C)(Cl)Cl
• Title of publication: Pd(II) complexes with 3,3'-substituted bipyridine ligands: Synthesis, crystal structure, DFT calculations and catalytic studies in compressed carbon dioxide
• Authors of publication: Ariadna Campos-Carrasco; Marlene Bruce; Mar Reguero; Anna M. Masdeu-Bulto
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2014
• Pages of publication: 285 - 295
• a: 10.3836 ± 0.0005 Å
• b: 16.5984 ± 0.0007 Å
• c: 13.0401 ± 0.0007 Å
• α: 90°
• β: 104.187 ± 0.002°
• γ: 90°
• Cell volume: 2178.93 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No