Information card for entry 2008656

Structure parameters

• Chemical name: 4-(1H-1,2,4-triazol-1-yl)phenol
• Formula: C8 H7 N3 O
• Calculated formula: C8 H7 N3 O
• SMILES: Oc1ccc(cc1)n1ncnc1
• Title of publication: 4-(1<i>H</i>-1,2,4-Triazol-1-yl)phenol
• Authors of publication: Foces-Foces, C.; Cabildo, P.; Claramunt, R. M.; Elguero, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1160 - 1163
• a: 18.409 ± 0.002 Å
• b: 7.2898 ± 0.0006 Å
• c: 5.6649 ± 0.0004 Å
• α: 90°
• β: 94.96 ± 0.01°
• γ: 90°
• Cell volume: 757.37 ± 0.12 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.061
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.039
• Goodness-of-fit parameter for all reflections: 0.903
• Goodness-of-fit parameter for significantly intense reflections: 0.895
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes