Information card for entry 2228735

Structure parameters

• Chemical name: 4-(1,2,4-Triazol-1-yl)aniline
• Formula: C8 H8 N4
• Calculated formula: C8 H8 N4
• SMILES: n1cn(nc1)c1ccc(N)cc1
• Title of publication: 4-(1,2,4-Triazol-1-yl)aniline
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Chandrakantha, B.; Isloor, Arun M.; Shetty, Prakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o164
• a: 5.5488 ± 0.0001 Å
• b: 7.3656 ± 0.0002 Å
• c: 19.5477 ± 0.0005 Å
• α: 90°
• β: 99.416 ± 0.002°
• γ: 90°
• Cell volume: 788.15 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes