Information card for entry 2233475

Structure parameters

• Chemical name: 4-Amino-3-(4-chlorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C8 H7 Cl N4 S
• Calculated formula: C8 H7 Cl N4 S
• Title of publication: 4-Amino-3-(4-chlorophenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Natarajan, Sampath; Mathews, Rita
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o443
• a: 6.0765 ± 0.0009 Å
• b: 8.0268 ± 0.0007 Å
• c: 10.9873 ± 0.0016 Å
• α: 72.501 ± 0.01°
• β: 87.597 ± 0.01°
• γ: 67.88 ± 0.02°
• Cell volume: 471.94 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2298
• Weighted residual factors for all reflections included in the refinement: 0.2355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes