Information card for entry 2020406

Structure parameters

• Chemical name: Poly[tetra-μ-aqua-[μ~4~-4,4'-diazenediyl-bis(5-oxo-1<i>H</i>-1,2,4-triazolido)]disodium(I)]
• Formula: C4 H10 N8 Na2 O6
• Calculated formula: C4 H10 N8 Na2 O6
• SMILES: c1n(c(nn1)[O-])N=Nn1cnnc1[O-].O.O.O.O.[Na+].[Na+]
• Title of publication: Synthesis and crystal structure of a two-dimensional sodium coordination polymer of 4,4'-(diazenediyl)bis(1<i>H</i>-1,2,4-triazol-5-one)
• Authors of publication: Guo, Jiajia; Cao, Wenli; Li, Shuailei; Miao, Kanghua; Song, Jirong; Huang, Jie
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 166 - 169
• a: 6.4055 ± 0.0014 Å
• b: 11.587 ± 0.003 Å
• c: 15.805 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1173.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes