Information card for entry 1567690

Structure parameters

• Formula: C17 H18 Cu N2 O7 S
• Calculated formula: C17 H18 Cu N2 O7 S
• SMILES: [Cu]12(OC(=O)C(C(=O)O1)c1cscc1)([n]1ccccc1c1[n]2cccc1)[OH2].O.O
• Title of publication: Self-assembled mononuclear complexes: open metal sites and inverse dimension-dependent catalytic activity for Knoevenagel condensation and CO2 cycloaddition
• Authors of publication: Xu, Heng; Zhang, Le-Xi; Xing, Yue; Yin, Yanyan; Tang, Bo; Bie, Lijian
• Journal of publication: Nanoscale
• Year of publication: 2022
• a: 16.10966 ± 0.00019 Å
• b: 14.61582 ± 0.00019 Å
• c: 16.4897 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3882.6 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2571
• Weighted residual factors for all reflections included in the refinement: 0.263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No