Information card for entry 1514374

Structure parameters

• Formula: C13 H12 N2 O4 Pd
• Calculated formula: C13 H12 N2 O4 Pd
• SMILES: c12ccc3cccc4c3[n]2[Pd](O4)(OC1=O)[O]=CN(C)C
• Title of publication: N,O-ligated Pd(ii) complexes for catalytic alcohol oxidation
• Authors of publication: Dornan, Laura M.; Clendenning, Gráinne M. A.; Pitak, Mateusz B.; Coles, Simon J.; Muldoon, Mark J.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 2526
• a: 10.919 ± 0.0007 Å
• b: 23.8725 ± 0.0014 Å
• c: 4.8372 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1260.88 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No