Information card for entry 1529358

Structure parameters

• Formula: C6 H8 N8 O5 Zn
• Calculated formula: C6 H8 N8 O5 Zn
• SMILES: Nc1[nH]nc2C(=O)O[Zn]3([n]12)([OH2])[n]1c(C(=O)O3)n[nH]c1N
• Title of publication: Multidimensional Transition Metal Complexes Based on 3-Amino-1H-1,2,4-triazole-5-carboxylic Acid: From Discrete Mononuclear Complexes to Layered Materials.
• Authors of publication: Liu, Bing; Fernandes, José A; Tomé, João P C; Paz, Filipe A Almeida; Cunha-Silva, Luís
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2015
• Journal volume: 20
• Journal issue: 7
• Pages of publication: 12341 - 12363
• a: 9.537 ± 0.003 Å
• b: 6.865 ± 0.002 Å
• c: 17.12 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1120.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No