Information card for entry 2210354

Structure parameters

• Chemical name: 3,3'-Bis(2-thienylmethyl)4,4'-(butane-1,4-diyl)bis(4,5-dihydro-1H- 1,2,4-triazol-5-one)
• Formula: C18 H20 N6 O2 S2
• Calculated formula: C18 H20 N6 O2 S2
• SMILES: c1ccc(s1)CC1=NNC(=O)N1CCCCN1C(Cc2cccs2)=NNC1=O
• Title of publication: 3,3'-Bis(2-thienylmethyl)-4,4'-(butane-1,4-diyl)bis(4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one)
• Authors of publication: Ünver, Yasemin; Ustabaş, Reşat; Çoruh, Ufuk; Sancak, Kemal; Vázquez-López, Ezequiel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3938 - o3939
• a: 9.6148 ± 0.0015 Å
• b: 7.2699 ± 0.0011 Å
• c: 13.523 ± 0.002 Å
• α: 90°
• β: 95.289 ± 0.003°
• γ: 90°
• Cell volume: 941.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0719
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes