Information card for entry 7000021

Structure parameters

• Formula: C16 H25 Cl N2 O5 Pd
• Calculated formula: C16 H24 Cl N2 O5 Pd
• SMILES: [Pd]1(OC(=O)C)(OC(=O)C)[N](=Cc2ccc(Cl)cc2)CCC[N]1(C)C.O
• 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: 10.162 ± 0.001 Å
• b: 10.5199 ± 0.0017 Å
• c: 10.58 ± 0.001 Å
• α: 93.169 ± 0.014°
• β: 99.09 ± 0.01°
• γ: 115.404 ± 0.009°
• Cell volume: 999.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0308
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No