Information card for entry 1514375

Structure parameters

• Formula: C12 H12 N2 O5 Pd S
• Calculated formula: C12 H12 N2 O5 Pd S
• SMILES: c12c3cccc1ccc1[n]2[Pd](O3)(OS1(=O)=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: 19.681 ± 0.003 Å
• b: 7.1866 ± 0.0008 Å
• c: 20.443 ± 0.003 Å
• α: 90°
• β: 107.332 ± 0.002°
• γ: 90°
• Cell volume: 2760.2 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No