Information card for entry 2240994

Structure parameters

• Chemical name: 4-Amino-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C3 H6 N4 S
• Calculated formula: C3 H6 N4 S
• Title of publication: The crystal structures of three 3-methyl-1<i>H</i>-1,2,4-triazole-5-thiones, including a second polymorph of 4-[(<i>E</i>)-(5-bromo-2-hydroxybenzylidene)amino]-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione and a redetermination of 4-amino-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Manjula, Padmanabha S.; Sarojini, Balladka K.; Yathirajan, Hemmige S.; Akkurt, Mehmet; Ersanlı, Cem Cüneyt; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 1003 - 1009
• a: 8.8682 ± 0.0006 Å
• b: 9.823 ± 0.0006 Å
• c: 6.5427 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 569.95 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes