Information card for entry 2234316

Structure parameters

• Chemical name: Poly[μ~2~-aqua-bis[μ~4~-2-(1<i>H</i>-1,2,3-benzotriazol-1- yl)acetato]dipotassium]
• Formula: C8 H7 K N3 O2.5
• Calculated formula: C8 H7 K N3 O2.5
• SMILES: O.C(=O)(Cn1c2c(cccc2)nn1)[O-].[K+]
• Title of publication: Poly[μ~2~-aqua-bis[μ~4~-2-(1<i>H</i>-1,2,3-benzotriazol-1-yl)acetato]dipotassium]
• Authors of publication: Liu, Qiong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: m379
• a: 12.159 ± 0.002 Å
• b: 4.5893 ± 0.0009 Å
• c: 17.666 ± 0.004 Å
• α: 90°
• β: 104.98 ± 0.03°
• γ: 90°
• Cell volume: 952.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes