Information card for entry 2210694

Structure parameters

• Chemical name: catena-poly[[[aqua(5-amino-1H-1,2,4-triazole-κN^4^)zinc(II)]-μ- 5-carboxybenzene-1,3-dicarboxylato] dihydrate]
• Formula: C11 H14 N4 O9 Zn
• Calculated formula: C11 H14 N4 O9 Zn
• SMILES: [Zn](OC(=O)c1cc(C(=O)[O-])cc(C(=O)O)c1)([OH2])([n]1c(N)[nH]nc1)OC(=O)c1cc(C(=O)O[Zn]([OH2])[n]2c(N)[nH]nc2)cc(c1)C(=O)O.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[aqua(5-amino-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^4^)zinc(II)]-μ-5-carboxybenzene-1,3-dicarboxylato] dihydrate]
• Authors of publication: Qian Wang; Ming-Jie Wu; Xiu-Guang Wang; Xiao-Jun Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2496 - m2498
• a: 7.73 ± 0.004 Å
• b: 10 ± 0.006 Å
• c: 11.533 ± 0.006 Å
• α: 85.672 ± 0.007°
• β: 71.59 ± 0.007°
• γ: 69.562 ± 0.007°
• Cell volume: 792 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes