Information card for entry 2227962

Structure parameters

• Chemical name: 3-Phenyl-2-(1<i>H</i>-tetrazol-1-yl)propanoic acid monohydrate
• Formula: C10 H12 N4 O3
• Calculated formula: C10 H12 N4 O3
• SMILES: c1n(C(C(=O)O)Cc2ccccc2)nnn1.O
• Title of publication: 3-Phenyl-2-(1<i>H</i>-tetrazol-1-yl)propanoic acid monohydrate
• Authors of publication: Xiao, Jie; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2690
• a: 24.001 ± 0.004 Å
• b: 8.3769 ± 0.0019 Å
• c: 5.7455 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1155.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes