Information card for entry 2217234

Structure parameters

• Chemical name: Diaquabis(1<i>H</i>-1,2,4-triazole-3-carboxylato)cadmium(II)
• Formula: C6 H8 Cd N6 O6
• Calculated formula: C6 H8 Cd N6 O6
• SMILES: C1(=O)c2n[nH]c[n]2[Cd]2([n]3c(C(=O)O2)n[nH]c3)(O1)([OH2])[OH2]
• Title of publication: Diaquabis(1<i>H</i>-1,2,4-triazole-3-carboxylato)cadmium(II)
• Authors of publication: Zhu, Jie; Yin, Xian-Hong; Feng, Yu; Hu, Fei-Long; Zhuang, Yue; Lin, Cui-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m119 - m119
• a: 9.2722 ± 0.0016 Å
• b: 8.8318 ± 0.0014 Å
• c: 6.9714 ± 0.0017 Å
• α: 90°
• β: 92.23 ± 0.001°
• γ: 90°
• Cell volume: 570.46 ± 0.19 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 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: 0.0325
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes