Information card for entry 4032480

Structure parameters

• Chemical name: 4-methyl-7-(4-deureroxyphenyl)-2D-3D-[1,2,4]triazolo [3,2-c][1,2,4]triazolium chloride D6-dimethylsulphoxide solvate
• Formula: C12 H7 Cl D9 N5 O2 S
• Calculated formula: C12 H7 Cl D9 N5 O2 S
• SMILES: c1(ccc(cc1)c1n([2H])nc2n(c(C)n[n+]12)[2H])O[2H].C([2H])([2H])([2H])S(C([2H])([2H])[2H])=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: 7.44 ± 0.004 Å
• b: 7.713 ± 0.0008 Å
• c: 13.61 ± 0.006 Å
• α: 86.48 ± 0.02°
• β: 74.24 ± 0.05°
• γ: 85.21 ± 0.03°
• Cell volume: 748.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No