Information card for entry 2232949

Structure parameters

• Chemical name: Diaquabis{5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>- imidazole-4-carboxylato}zinc
• Formula: C16 H16 N10 O10 Zn
• Calculated formula: C16 H16 N10 O10 Zn
• SMILES: c1nn(cn1)Cc1[n]2c(C(=O)O[Zn]32([n]2c(Cn4cncn4)[nH]c(c2C(=O)O3)C(=O)O)([OH2])[OH2])c([nH]1)C(=O)O
• Title of publication: Diaquabis{5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-imidazole-4-carboxylato}zinc
• Authors of publication: Hao, Jing-Hao; Wang, Jian-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1645 - m1646
• a: 7.702 ± 0.0015 Å
• b: 14.678 ± 0.003 Å
• c: 9.2912 ± 0.0019 Å
• α: 90°
• β: 96.22 ± 0.03°
• γ: 90°
• Cell volume: 1044.2 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes