Information card for entry 2015650

Structure parameters

• Chemical name: 4-amino-3-methyl-5-(p-tolyl)-4H-1,2,4-triazole
• Formula: C10 H12 N4
• Calculated formula: C10 H12 N4
• SMILES: n1nc(C)n(N)c1c1ccc(cc1)C
• Title of publication: N—H···N and C—H···π interactions in 4-amino-3-methyl-5-(<i>p</i>-tolyl)-4<i>H</i>-1,2,4-triazole and 4-amino-3-methyl-5-phenyl-4<i>H</i>-1,2,4-triazole
• Authors of publication: Şahin, Onur; Büyükgüngör, Orhan; Şaşmaz, Selami; Gümrükçüoǧlu, Nurhan; Kantar, Cihan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o643 - o646
• a: 16.4033 ± 0.0011 Å
• b: 16.4033 ± 0.0011 Å
• c: 15.7192 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4229.5 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes