Information card for entry 2230673

Structure parameters

• Chemical name: 4-(4-Hydroxymethyl-1<i>H</i>-1,2,3-triazol-1-yl)benzoic acid
• Formula: C10 H9 N3 O3
• Calculated formula: C10 H9 N3 O3
• SMILES: OC(=O)c1ccc(n2nnc(c2)CO)cc1
• Title of publication: 4-(4-Hydroxymethyl-1<i>H</i>-1,2,3-triazol-1-yl)benzoic acid
• Authors of publication: Ishak, Dayang Hazwani Abang; Tajuddin, Hairul Anuar; Abdullah, Zanariah; Abd Halim, Siti Nadiah; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1658
• a: 5.4641 ± 0.0007 Å
• b: 6.6596 ± 0.0008 Å
• c: 13.1898 ± 0.0016 Å
• α: 88.828 ± 0.002°
• β: 83.577 ± 0.002°
• γ: 75.828 ± 0.002°
• Cell volume: 462.42 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes