Information card for entry 1567689

Structure parameters

• Formula: C17 H18 N2 O7 S Zn
• Calculated formula: C17 H18 N2 O7 S Zn
• SMILES: [Zn]12(OC(=O)C(c3cscc3)C(=O)O1)([OH2])[n]1ccccc1c1[n]2cccc1.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: 16.0233 ± 0.0003 Å
• b: 14.6001 ± 0.0002 Å
• c: 16.6104 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3885.87 ± 0.11 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: 0.1091
• Residual factor for significantly intense reflections: 0.1053
• Weighted residual factors for significantly intense reflections: 0.2829
• Weighted residual factors for all reflections included in the refinement: 0.2904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No