Information card for entry 4304569

Structure parameters

• Formula: C14 H12 Cu N2 O6
• Calculated formula: C14 H12 Cu N2 O6
• SMILES: [Cu]12([n]3cccc4ccc5ccc[n]2c5c34)(OC(=O)C(=O)O1)[OH2].O
• Title of publication: Hydrothermal In Situ Synthesis and Characterization of Cu(II) Complexes
• Authors of publication: Danfeng Weng; Weihua Mu; Xiangjun Zheng; Decai Fang; Linpei Jin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1249 - 1251
• a: 8.4731 ± 0.0014 Å
• b: 9.6963 ± 0.0016 Å
• c: 17.452 ± 0.003 Å
• α: 90°
• β: 103.727 ± 0.003°
• γ: 90°
• Cell volume: 1392.9 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No