Information card for entry 2235802

Structure parameters

• Chemical name: 2-(1<i>H</i>-Tetrazol-1-yl)acetic acid monohydrate
• Formula: C3 H6 N4 O3
• Calculated formula: C3 H6 N4 O3
• SMILES: OC(=O)Cn1cnnn1.O
• Title of publication: 2-(1<i>H</i>-Tetrazol-1-yl)acetic acid monohydrate
• Authors of publication: Wang, Wen-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2561
• a: 12.618 ± 0.003 Å
• b: 5.1871 ± 0.001 Å
• c: 9.874 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 646.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes