Information card for entry 2211682

Structure parameters

• Chemical name: 4-[(5-Nitrothiophen-2-ylmethylene)amino]-5-(thiophen-2-ylmethyl)- 1H-1,2,4-triazol-5(4H)-one
• Formula: C12 H9 N5 O3 S2
• Calculated formula: C12 H9 N5 O3 S2
• SMILES: O=N(=O)c1sc(cc1)/C=N/N1C(=O)NN=C1Cc1sccc1
• Title of publication: 4-[(5-Nitrothiophen-2-ylmethylene)amino]-5-(thiophen-2-ylmethyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Ustabaş, Reşat; Çoruh, Ufuk; Sancak, Kemal; Ünver, Yasemin; Vázquez-López, Ezequiel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5520 - o5522
• a: 8.2416 ± 0.0009 Å
• b: 16.9464 ± 0.0019 Å
• c: 10.9065 ± 0.0012 Å
• α: 90°
• β: 106.663 ± 0.003°
• γ: 90°
• Cell volume: 1459.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.161
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes