Information card for entry 2014533

Structure parameters

• Chemical name: 3-amino-5-trifluoromethyl-1H-1,2,4-triazole‒ 5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (1/1)
• Formula: C10 H8 F6 N8 O
• Calculated formula: C10 H8 F6 N8 O
• SMILES: FC(F)(F)c1nc2n(n1)c(=O)cc([nH]2)C.FC(F)(F)c1nc([nH]n1)N
• Title of publication: Hydrogen-bonded chains in 5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one and hydrogen-bonded chains of rings in 5-amino-3-trifluoromethyl-1<i>H</i>-1,2,4-triazole‒5-methyl-2-trifluoromethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one (1/1), the co-crystal of a reaction product and one of its precursors
• Authors of publication: Boechat, Nubia; Dutra, Karen D. B.; Valverde, Alessandre; Wardell, Solange M. S. V.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o733 - o736
• a: 5.0752 ± 0.0004 Å
• b: 22.182 ± 0.002 Å
• c: 12.396 ± 0.0011 Å
• α: 90°
• β: 91.32 ± 0.0005°
• γ: 90°
• Cell volume: 1395.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes