Information card for entry 4032484

Structure parameters

• Chemical name: 4-methyl-7-(4-hydroxyphenyl)-1H-3H-[1,2,4]triazolo [3,2-c][1,2,4]triazolium chloride
• Formula: C10 H10 Cl N5 O
• Calculated formula: C10 H10 Cl N5 O
• SMILES: c1(ccc(cc1)c1[nH]nc2[nH]c(C)n[n+]12)O.[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: 6.147 ± 0.0008 Å
• b: 13.509 ± 0.004 Å
• c: 13.966 ± 0.004 Å
• α: 90°
• β: 105.541 ± 0.019°
• γ: 90°
• Cell volume: 1117.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1022
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No