Information card for entry 2204000

Structure parameters

• Chemical name: 5-Furan-2-yl-4-p-tolyl-2,4-dihydro-1,2,4-triazole-3-thione
• Formula: C13 H11 N3 O S
• Calculated formula: C13 H11 N3 O S
• SMILES: S=C1NN=C(N1c1ccc(cc1)C)c1occc1
• Title of publication: 5-(Furan-2-yl)-4-(<i>p</i>-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione
• Authors of publication: Dege, Necmi; Andac, Omer; Cansız, Ahmet; Çetin, Ahmet; Şekerci, Memet; Dinçer, Muharrem
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1405 - o1407
• a: 8.5665 ± 0.0015 Å
• b: 8.7759 ± 0.0016 Å
• c: 9.5372 ± 0.0017 Å
• α: 91.796 ± 0.015°
• β: 91.407 ± 0.014°
• γ: 116.386 ± 0.012°
• Cell volume: 641.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes