Information card for entry 2220443

Structure parameters

• Chemical name: 3-Phenyl-1<i>H</i>-1,2,4-triazol-5-amine‒5-phenyl-1<i>H</i>-1,2,4-triazol- 3-amine (1/1)
• Formula: C16 H16 N8
• Calculated formula: C16 H16 N8
• SMILES: n1c(n[nH]c1N)c1ccccc1.n1c([nH]nc1N)c1ccccc1
• Title of publication: 3-Phenyl-1<i>H</i>-1,2,4-triazol-5-amine‒5-phenyl-1<i>H</i>-1,2,4-triazol-3-amine (1/1)
• Authors of publication: Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Dolzhenko, Anna V.; Chui, Wai Keung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o126
• a: 17.817 ± 0.002 Å
• b: 5.0398 ± 0.0006 Å
• c: 18.637 ± 0.002 Å
• α: 90°
• β: 113.573 ± 0.004°
• γ: 90°
• Cell volume: 1533.8 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.105
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes