Information card for entry 4032479

Structure parameters

• Chemical name: 4-methyl-7-(4-pentafluorophenyl)-2H-3H-[1,2,4]triazolo [3,2-c][1,2,4]triazolium chloride
• Formula: C10 H5 Cl F5 N5
• Calculated formula: C10 H5 Cl F5 N5
• SMILES: c1(F)c(F)c(F)c(c(F)c1F)c1n[nH]c2[nH+]c(C)nn12.[Cl-]
• Title of publication: Solid State Separation and Isolation of Tautomers of Fused-Ring Triazolotriazoles.
• Authors of publication: Centore, Roberto; Manfredi, Carla; Capobianco, Amedeo; Volino, Sabato; Ferrara, Maria Vittoria; Carella, Antonio; Fusco, Sandra; Peluso, Andrea
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 18.65 ± 0.007 Å
• b: 5.121 ± 0.003 Å
• c: 14.299 ± 0.005 Å
• α: 90°
• β: 112.07 ± 0.03°
• γ: 90°
• Cell volume: 1265.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0824
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No