Information card for entry 2216376

Structure parameters

• Common name: 1,2,4-triazole
• Chemical name: 3-[(E)-4-(2-Nitrophenyl)vinyl]-1-(trifluoromethyl)- 1,2,4-triazolo[4,3-a]quinoxaline
• Formula: C18 H10 F3 N5 O2
• Calculated formula: C18 H10 F3 N5 O2
• SMILES: FC(F)(F)c1nnc2n1c1c(nc2/C=C/c2c(N(=O)=O)cccc2)cccc1
• Title of publication: 3-[(<i>E</i>)-4-(2-Nitrophenyl)vinyl]-1-(trifluoromethyl)-1,2,4-triazolo[4,3-<i>a</i>]quinoxaline
• Authors of publication: A. Thiruvalluvar; M. Subramanyam; R. J. Butcher; S. Wagle; A. V. Adhikari
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4867 - o4868
• a: 8.0065 ± 0.0002 Å
• b: 16.901 ± 0.0004 Å
• c: 12.0204 ± 0.0003 Å
• α: 90°
• β: 92.633 ± 0.002°
• γ: 90°
• Cell volume: 1624.86 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0768
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes