Information card for entry 2007064

Structure parameters

• Chemical name: 3-Trifluoromethyl-5-amino-1H-1,2,4-triazole
• Formula: C3 H3 F3 N4
• Calculated formula: C3 H3 F3 N4
• SMILES: FC(F)(F)c1n[nH]c(n1)N
• Title of publication: 5-Amino-3-trifluoromethyl-1<i>H</i>-1,2,4-triazole
• Authors of publication: Borbulevych, O. Ya.; Shishkin, O. V.; Desenko, S. M.; Chernenko, V. N.; Orlov, V. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 442 - 444
• a: 8.629 ± 0.003 Å
• b: 9.599 ± 0.003 Å
• c: 6.739 ± 0.003 Å
• α: 90°
• β: 90.29 ± 0.03°
• γ: 90°
• Cell volume: 558.2 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.121
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections: 0.312
• Weighted residual factors for significantly intense reflections: 0.172
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No