Information card for entry 2218695

Structure parameters

• Chemical name: 1-Phenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanol
• Formula: C10 H11 N3 O
• Calculated formula: C10 H11 N3 O
• SMILES: OC(Cn1ncnc1)c1ccccc1
• Title of publication: 1-Phenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanol
• Authors of publication: Özel Güven, Özden; Tahtacı, Hakan; Coles, Simon J.; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1254
• a: 11.5356 ± 0.0002 Å
• b: 10.1173 ± 0.0002 Å
• c: 8.7127 ± 0.0002 Å
• α: 90°
• β: 108.581 ± 0.001°
• γ: 90°
• Cell volume: 963.85 ± 0.03 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes