Information card for entry 2311528

Structure parameters

• Chemical name: Aqua(1<i>H</i>-pyrazole-κ<i>N</i>^2^)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) dihydrate
• Formula: C10 H13 Cu N3 O7
• Calculated formula: C10 H13 Cu N3 O7
• SMILES: [Cu]12([n]3c(cccc3C(=O)O2)C(=O)O1)([n]1[nH]ccc1)[OH2].O.O
• Title of publication: Crystal structure of aqua-(1<i>H</i>-pyrazole-κ<i>N</i>²)(pyridine-2,6-di-carboxyl-ato-κ³<i>O</i>²,<i>N</i>,<i>O</i>⁶)copper(II) dihydrate.
• Authors of publication: Kim, Daeyoung; Kang, Sung Kwon
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1875 - 1877
• a: 5.2171 ± 0.0009 Å
• b: 8.9249 ± 0.0016 Å
• c: 15.309 ± 0.003 Å
• α: 105.289 ± 0.008°
• β: 94.523 ± 0.008°
• γ: 93.295 ± 0.009°
• Cell volume: 683.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0372
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No