Information card for entry 2224362

Structure parameters

• Chemical name: (<i>E</i>)-3-Methyl-4-[(2-oxidoquinolin-1-ium-3-yl)methyleneamino]- 1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione <i>N</i>,<i>N</i>-dimethylformamide solvate
• Formula: C16 H18 N6 O2 S
• Calculated formula: C16 H18 N6 O2 S
• SMILES: S=C1N(/N=C/c2c(=O)[nH]c3ccccc3c2)C(=NN1)C.O=CN(C)C
• Title of publication: (<i>E</i>)-3-Methyl-4-[(2-oxidoquinolin-1-ium-3-yl)methyleneamino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione <i>N</i>,<i>N</i>-dimethylformamide solvate
• Authors of publication: Goh, Jia Hao; Fun, Hoong-Kun; Adhikari, Adithya; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3235 - o3236
• a: 7.2374 ± 0.0001 Å
• b: 23.497 ± 0.0004 Å
• c: 10.8214 ± 0.0002 Å
• α: 90°
• β: 107.82 ± 0.001°
• γ: 90°
• Cell volume: 1751.97 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1058
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes