Information card for entry 2203662

Structure parameters

• Chemical name: 3,5-Diphenyl-1-methyl-1H-1,2,4-triazole
• Formula: C15 H13 N3
• Calculated formula: C15 H13 N3
• SMILES: c1(ccccc1)c1nc(c2ccccc2)n(C)n1
• Title of publication: 1-Methyl-3,5-diphenyl-1<i>H</i>-1,2,4-triazole
• Authors of publication: Yazıcı, Serap; Işık, Şamil; Aǧar, Erbil; Alpay Karaoǧlu, Şengül; Bekircan, Olcay; Kolaylı, Sevgi; Şenel, I̧smet; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o815 - o816
• a: 7.0796 ± 0.0012 Å
• b: 7.0238 ± 0.0011 Å
• c: 25.238 ± 0.004 Å
• α: 86.954 ± 0.014°
• β: 85.952 ± 0.014°
• γ: 82.653 ± 0.013°
• Cell volume: 1240.3 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.158
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.72
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes