Information card for entry 2209693

Structure parameters

• Chemical name: 3-(4-Methylphenoxymethyl)-4-phenyl-1H-1,2,4triazole-5(4H)-thione
• Formula: C16 H15 N3 O S
• Calculated formula: C16 H15 N3 O S
• SMILES: C1(=S)N(C(COc2ccc(cc2)C)=NN1)c1ccccc1
• Title of publication: 3-(4-Methylphenoxymethyl)-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Liu, Hong; Zhang, You-Ming; Lin, Qi; Wei, Tai-Bao; Lu, Tong-Bu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2890 - o2892
• a: 7.182 ± 0.003 Å
• b: 9.846 ± 0.004 Å
• c: 11.644 ± 0.005 Å
• α: 71.283 ± 0.007°
• β: 78.783 ± 0.007°
• γ: 89.372 ± 0.007°
• Cell volume: 763.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No