Information card for entry 2220811

Structure parameters

• Chemical name: 4-Benzyl-1-<i>p</i>-tolyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Formula: C16 H15 N3 O
• Calculated formula: C16 H15 N3 O
• SMILES: O=C1N(N=CN1Cc1ccccc1)c1ccc(cc1)C
• Title of publication: 4-Benzyl-1-<i>p</i>-tolyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Zhu, Yu-Jin; Duan, Hong-Quan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o384
• a: 4.613 ± 0.0009 Å
• b: 25.488 ± 0.005 Å
• c: 11.46 ± 0.002 Å
• α: 90°
• β: 96.18 ± 0.03°
• γ: 90°
• Cell volume: 1339.6 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes