Information card for entry 2212688

Structure parameters

• Chemical name: 4-[(1E)-Benzylideneamino]-3-methyl-2,4-dihydro-1H-1,2,4-triazole-5-thione
• Formula: C10 H10 N4 S
• Calculated formula: C10 H10 N4 S
• SMILES: S=C1N(C(=NN1)C)/N=C/c1ccccc1
• Title of publication: 4-[(1<i>E</i>)-Benzylideneamino]-3-methyl-2,4-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
• Authors of publication: Yathirajan, H. S.; Sarojini, B. K.; Narayana, B.; Sunil, K.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1398 - o1399
• a: 6.9007 ± 0.0009 Å
• b: 7.3551 ± 0.001 Å
• c: 11.2501 ± 0.0017 Å
• α: 75.288 ± 0.011°
• β: 86.091 ± 0.012°
• γ: 71.424 ± 0.01°
• Cell volume: 523.46 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes