Information card for entry 4032482

Structure parameters

• Chemical name: 4-methyl-7-(4-hydroxyphenyl)-2H-3H-[1,2,4]triazolo [3,2-c][1,2,4]triazolium sulphate trihydrate
• Formula: C20 H26 N10 O9 S
• Calculated formula: C20 H26 N10 O9 S
• SMILES: c1(ccc(cc1)c1n[nH]c2[nH]c(C)n[n+]12)O.c1(ccc(cc1)c1n[nH]c2[nH]c(C)n[n+]12)O.O=S(=O)([O-])[O-].O.O.O
• 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: 17.903 ± 0.005 Å
• b: 6.752 ± 0.002 Å
• c: 24.726 ± 0.006 Å
• α: 90°
• β: 121.55 ± 0.03°
• γ: 90°
• Cell volume: 2547.1 ± 1.5 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: 0.1537
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No