Information card for entry 2211000

Structure parameters

• Chemical name: Tetraaqua(pyrazole-3,5-dicarboxylato)zinc(II)
• Formula: C5 H10 N2 O8 Zn
• Calculated formula: C5 H10 N2 O8 Zn
• SMILES: [Zn]1([n]2[nH]c(cc2C(=O)O1)C(=O)[O-])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Tetraaqua(pyrazole-3,5-dicarboxylato)zinc(II)
• Authors of publication: Xie, Hui-Dong; Xie, Cheng-Zhi; Wang, Xiao-Qing; Shen, Guang-Qiu; Shen, De-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m3119 - m3121
• a: 6.148 ± 0.002 Å
• b: 7.726 ± 0.003 Å
• c: 10.852 ± 0.004 Å
• α: 87.169 ± 0.004°
• β: 80.707 ± 0.005°
• γ: 77.899 ± 0.005°
• Cell volume: 497.3 ± 0.3 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: 0.03
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes