Information card for entry 2216501

Structure parameters

• Chemical name: Diaquabis(1<i>H</i>-1,2,4-triazole-3-carboxylato)copper(II)
• Formula: C6 H8 Cu N6 O6
• Calculated formula: C6 H8 Cu N6 O6
• SMILES: [Cu]12([n]3c(C(=O)O1)n[nH]c3)([n]1c(C(=O)O2)n[nH]c1)([OH2])[OH2]
• Title of publication: Diaquabis(1<i>H</i>-1,2,4-triazole-3-carboxylato)copper(II)
• Authors of publication: Zhu, Jie; Yin, Xian-Hong; Feng, Yu; Su, Zhi-Xing; Lin, Cui-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m3167 - m3167
• a: 8.6389 ± 0.0011 Å
• b: 9.1819 ± 0.0012 Å
• c: 6.9929 ± 0.0009 Å
• α: 90°
• β: 94.212 ± 0.002°
• γ: 90°
• Cell volume: 553.19 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0214
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes