Information card for entry 7000023

Structure parameters

• Formula: C16 H23 Cl3 N2 O4 Pd
• Calculated formula: C16 H23 Cl3 N2 O4 Pd
• SMILES: [Pd]1(OC(=O)C)(OC(=O)C)[N](CC[N]1=Cc1ccc(Cl)cc1)(C)C.ClCCl
• Title of publication: Kinetico-mechanistic studies of C-H bond activation on new Pd complexes containing N,N'-chelating ligands.
• Authors of publication: Favier, Isabelle; Gomez, Montserrat; Granell, Jaume; Martinez, Manuel; Solans, Xavier; Font-Bardia, Merce
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 1
• Pages of publication: 123 - 132
• a: 27.802 ± 0.003 Å
• b: 11.851 ± 0.001 Å
• c: 14.772 ± 0.001 Å
• α: 90°
• β: 118.737 ± 0.012°
• γ: 90°
• Cell volume: 4267.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No