Information card for entry 2227701

Structure parameters

• Chemical name: 2-(4<i>H</i>-1,2,4-Triazol-4-yl)phenol
• Formula: C8 H7 N3 O
• Calculated formula: C8 H7 N3 O
• SMILES: c1nncn1c1c(cccc1)O
• Title of publication: 2-(4<i>H</i>-1,2,4-Triazol-4-yl)phenol
• Authors of publication: Zhao, Wang; Zhou, Wei-Wei; Song, Ming-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2318
• a: 7.273 ± 0.003 Å
• b: 14.265 ± 0.004 Å
• c: 7.72 ± 0.003 Å
• α: 90°
• β: 90.93 ± 0.03°
• γ: 90°
• Cell volume: 800.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes