Information card for entry 2230356

Structure parameters

• Chemical name: Aqua[1-(4-carboxyphenyl)-1<i>H</i>-imidazole-κ<i>N</i>^3^](pyridine- 2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) monohydrate
• Formula: C17 H15 Cu N3 O8
• Calculated formula: C17 H15 Cu N3 O8
• SMILES: [Cu]12([n]3cn(c4ccc(C(=O)O)cc4)cc3)([n]3c(C(=O)O1)cccc3C(=O)O2)[OH2].O
• Title of publication: Aqua[1-(4-carboxyphenyl)-1<i>H</i>-imidazole-κ<i>N</i>^3^](pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) monohydrate
• Authors of publication: Kong, Fanzhen; Yu, Zhangyu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m783
• a: 8.1638 ± 0.0005 Å
• b: 8.2081 ± 0.0005 Å
• c: 13.1265 ± 0.0018 Å
• α: 84.353 ± 0.016°
• β: 85.789 ± 0.013°
• γ: 80.736 ± 0.014°
• Cell volume: 862.43 ± 0.15 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: 0.0409
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes