Information card for entry 8101945

Structure parameters

• Chemical name: 4-ethyl-5-[{(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl}methyl]-4H-1,2,4-triazole-3(2H)-thione
• Formula: C8 H12 N6 S2
• Calculated formula: C8 H12 N6 S2
• SMILES: n1ncn(c1SCC1=NNC(=S)N1CC)C
• Title of publication: Crystal structure of 4-ethyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl] methyl}-4H-1,2,4-triazole-3(2H)-thione, C~8~H~12~N~6~S~2~, the orthorhombic modification
• Authors of publication: Mazur, L.; Koziol, A. E.; Maliszewska-Guz, A.; Wujec, M.; Pitucha, M.; Dobosz, M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 2
• Pages of publication: 151 - 152
• a: 21.802 ± 0.004 Å
• b: 8.821 ± 0.002 Å
• c: 12.676 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2437.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No