Information card for entry 2218796

Structure parameters

• Chemical name: 4-[(E)-(3-Methyl-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4- yl)iminomethyl]benzonitrile
• Formula: C11 H9 N5 S
• Calculated formula: C11 H9 N5 S
• SMILES: C1(=S)N(C(C)=NN1)\N=C\c1ccc(cc1)C#N
• Title of publication: 4-[(<i>E</i>)-(3-Methyl-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)iminomethyl]benzonitrile
• Authors of publication: Zhao, Yu-Yuan; Zhao, Hong; Wang, Wen-Xiang; Xiao, Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1273
• a: 6.975 ± 0.002 Å
• b: 7.682 ± 0.002 Å
• c: 11.412 ± 0.002 Å
• α: 90.262 ± 0.007°
• β: 94.328 ± 0.014°
• γ: 104.713 ± 0.017°
• Cell volume: 589.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes