Information card for entry 2219201

Structure parameters

• Chemical name: 1-Phenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone
• Formula: C10 H9 N3 O
• Calculated formula: C10 H9 N3 O
• SMILES: O=C(Cn1ncnc1)c1ccccc1
• Title of publication: 1-Phenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone
• 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: 8
• Pages of publication: o1604
• a: 9.3129 ± 0.0002 Å
• b: 8.1166 ± 0.0001 Å
• c: 24.0475 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1817.73 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes