Information card for entry 2219889

Structure parameters

• Chemical name: 5,5'-Diethyl-2,2'-(triazene-1,3-diyl)di-1,3,4-thiadiazole
• Formula: C8 H11 N7 S2
• Calculated formula: C8 H11 N7 S2
• SMILES: s1c(nnc1N=NNc1sc(nn1)CC)CC
• Title of publication: 5,5'-Diethyl-2,2'-(triazene-1,3-diyl)di-1,3,4-thiadiazole
• Authors of publication: Zeng, Hai-Su; Han, Lu-Na; Kang, Si-shun; Li, Hai-lin; Wang, Hai-bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2166
• a: 12.188 ± 0.002 Å
• b: 9.146 ± 0.0018 Å
• c: 12.79 ± 0.003 Å
• α: 90°
• β: 110.99 ± 0.03°
• γ: 90°
• Cell volume: 1331.1 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.1139
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes