Information card for entry 2230542

Structure parameters

• Chemical name: Aqua(pyridine-3-carboxylic acid-κ<i>N</i>)(pyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) monohydrate
• Formula: C13 H12 Cu N2 O8
• Calculated formula: C13 H12 Cu N2 O8
• SMILES: [Cu]12([n]3c(C(=O)O1)cccc3C(=O)O2)([n]1cccc(c1)C(=O)O)[OH2].O
• Title of publication: Aqua(pyridine-3-carboxylic acid-κ<i>N</i>)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) monohydrate
• Authors of publication: Chen, Ting Ting; Shang, Yan Fang; Xi, Xia; Zhang, Yue Hua; Wang, Nan Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m809
• a: 7.3241 ± 0.0012 Å
• b: 9.529 ± 0.0016 Å
• c: 11.1895 ± 0.0018 Å
• α: 107.471 ± 0.003°
• β: 92.822 ± 0.003°
• γ: 101.547 ± 0.003°
• Cell volume: 724.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes