Information card for entry 2220860

Structure parameters

• Chemical name: Diaqua(5-methyl-1<i>H</i>-pyrazole-3-carboxylato)(4-nitrobenzoato)copper(II)
• Formula: C12 H13 Cu N3 O8
• Calculated formula: C12 H13 Cu N3 O8
• SMILES: [Cu]1(OC(=O)c2[n]1[nH]c(c2)C)(OC(=O)c1ccc(N(=O)=O)cc1)([OH2])[OH2]
• Title of publication: Diaqua(5-methyl-1<i>H</i>-pyrazole-3-carboxylato)(4-nitrobenzoato)copper(II)
• Authors of publication: Hu, Fei-long; Yin, Xian-hong; Feng, Yu; Mi, Yan; Zhang, Shan-shan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: m210
• a: 6.965 ± 0.001 Å
• b: 9.186 ± 0.0013 Å
• c: 12.422 ± 0.0016 Å
• α: 96.633 ± 0.001°
• β: 105.116 ± 0.002°
• γ: 103.978 ± 0.002°
• Cell volume: 730.91 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes