Information card for entry 2226397

Structure parameters

• Common name: 1-phenyl-1<i>H</i>-1,2,4-triazole-3,5-diamine hydrobromide
• Chemical name: 3,5-Diamino-1-phenyl-1,2,4-triazolium bromide
• Formula: C8 H10 Br N5
• Calculated formula: C8 H10 Br N5
• SMILES: [Br-].n1(nc(N)[nH+]c1N)c1ccccc1
• Title of publication: 3,5-Diamino-1-phenyl-1,2,4-triazolium bromide
• Authors of publication: Chernyshev, V. M.; Astakhov, A. V.; Ivanov, V. V.; Starikova, Z. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1644 - o1645
• a: 13.752 ± 0.002 Å
• b: 7.1172 ± 0.0013 Å
• c: 20.394 ± 0.004 Å
• α: 90°
• β: 95.519 ± 0.003°
• γ: 90°
• Cell volume: 1986.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes