Information card for entry 2220410

Structure parameters

• Chemical name: 3-Benzamidomethyl-4-[(<i>E</i>)-2-chlorobenzylideneamino]-1<i>H</i>-1,2,4- triazole-5(4<i>H</i>)-thione
• Formula: C17 H14 Cl N5 O S
• Calculated formula: C17 H14 Cl N5 O S
• SMILES: Clc1c(/C=N/N2C(=NNC2=S)CNC(=O)c2ccccc2)cccc1
• Title of publication: 3-Benzamidomethyl-4-[(<i>E</i>)-2-chlorobenzylideneamino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Rao, Jyothi N.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o48
• a: 17.0185 ± 0.0006 Å
• b: 8.0905 ± 0.0003 Å
• c: 12.8292 ± 0.0005 Å
• α: 90°
• β: 105.962 ± 0.002°
• γ: 90°
• Cell volume: 1698.32 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0409
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes