Information card for entry 2225193

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-Benzylidene-4<i>H</i>-1,2,4-triazol-4-amine
• Formula: C9 H8 N4
• Calculated formula: C9 H8 N4
• SMILES: c1ccc(cc1)/C=N/n1cnnc1
• Title of publication: (<i>E</i>)-<i>N</i>-Benzylidene-4<i>H</i>-1,2,4-triazol-4-amine
• Authors of publication: Thenmozhi, M.; Kavitha, T.; Reddy, B. Palakshi; Vijayakumar, V.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o558
• a: 33.0059 ± 0.0011 Å
• b: 4.0639 ± 0.0001 Å
• c: 20.6535 ± 0.0007 Å
• α: 90°
• β: 111.067 ± 0.002°
• γ: 90°
• Cell volume: 2585.14 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes