Information card for entry 2211634

Structure parameters

• Chemical name: 5-(3-Methylphenoxymethyl)-4-phenyl-1,2,4-triazole-3-thione
• Formula: C16 H15 N3 O S
• Calculated formula: C16 H15 N3 O S
• SMILES: C1(=S)N(C(COc2cc(ccc2)C)=NN1)c1ccccc1
• Title of publication: 5-(3-Methylphenoxymethyl)-4-phenyl-1,2,4-triazole-3-thione
• Authors of publication: Wei, Tai-Bao; Luo, Rong; Liu, Hong; Zhang, You-Ming; Lu, Tong-Bu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5883 - o5884
• a: 6.9579 ± 0.0012 Å
• b: 9.8402 ± 0.0018 Å
• c: 11.686 ± 0.002 Å
• α: 74.127 ± 0.003°
• β: 78.039 ± 0.003°
• γ: 82.196 ± 0.003°
• Cell volume: 750.2 ± 0.2 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: 0.0453
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes