Information card for entry 1567687

Structure parameters

• Formula: C13 H8 Cu N2 O4 S
• Calculated formula: C13 H8 Cu N2 O4 S
• 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: 6.17103 ± 0.00014 Å
• b: 31.0014 ± 0.0007 Å
• c: 6.95964 ± 0.00016 Å
• α: 90°
• β: 93.726 ± 0.002°
• γ: 90°
• Cell volume: 1328.64 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.275
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No