Information card for entry 2206096

Structure parameters

• Chemical name: 3-(2-Thienylmethyl)-4,4'-bi-1H-1,2,4-triazol-5(4H)-one
• Formula: C9 H8 N6 O S
• Calculated formula: C9 H8 N6 O S
• SMILES: s1c(ccc1)CC1N(n2cnnc2)C(=O)NN=1
• Title of publication: 3-(2-Thienylmethyl)-4,4'-bi-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Sancak, Kemal; Ustabaş, Reşat; Çoruh, Ufuk; Er, Mustafa; Ünver, Yasemin; Yavuz, Metin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1764 - o1766
• a: 15.8942 ± 0.0013 Å
• b: 6.9666 ± 0.0003 Å
• c: 20.2673 ± 0.0017 Å
• α: 90°
• β: 102.634 ± 0.006°
• γ: 90°
• Cell volume: 2189.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.262
• Weighted residual factors for all reflections included in the refinement: 0.2844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No