Information card for entry 7054674

Structure parameters

• Formula: C26 H18 Cu2 N6 O6 S4
• Calculated formula: C26 H18 Cu2 N6 O6 S4
• SMILES: c12c(cccc1)S(=O)(=O)O[Cu]13([N]2=Cc2[n]1cccc2)[N]#CS[Cu]12([N](c4c(cccc4)S(=O)(=O)O2)=Cc2[n]1cccc2)[N]#CS3
• Title of publication: Sulfonated Schiff base dinuclear and polymeric copper(ii) complexes: crystal structures, magnetic properties and catalytic application in Henry reaction
• Authors of publication: Hazra, Susanta; Karmakar, Anirban; Guedes da Silva, Maria de Fátima C.; Dlháň, L'ubor; Boča, Roman; Pombeiro, Armando J. L.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 5
• Pages of publication: 3424
• a: 7.2488 ± 0.0004 Å
• b: 8.5638 ± 0.0004 Å
• c: 13.1244 ± 0.0007 Å
• α: 83.205 ± 0.002°
• β: 89.661 ± 0.003°
• γ: 70.551 ± 0.002°
• Cell volume: 762.35 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No