Information card for entry 1556625

Structure parameters

• Formula: C20 H20 Cu N2 O5 S
• Calculated formula: C20 H20 Cu N2 O5 S
• SMILES: c12ccccc1[N]1[Cu]([n]3ccccc3)(Oc3c(C=1)cccc3)(OS2(=O)=O)[OH]CC
• Title of publication: Syntheses, Structures, and Catalytic Hydrocarbon Oxidation Properties of N-Heterocycle-Sulfonated Schiff Base Copper(II) Complexes
• Authors of publication: Hazra, S.; Rocha, B.G.M.; Guedes da Silva, M.F.C.; Karmakar, A.; Pombeiro, A.J.L.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 17
• a: 9.5036 ± 0.0004 Å
• b: 18.3619 ± 0.0008 Å
• c: 11.339 ± 0.0005 Å
• α: 90°
• β: 91.883 ± 0.002°
• γ: 90°
• Cell volume: 1977.63 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No