Information card for entry 2203280

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5(4H)-thione
• Formula: C12 H8 Cl N3 O S
• Calculated formula: C12 H8 Cl N3 O S
• SMILES: Clc1ccc(N2C(=S)NN=C2c2occc2)cc1
• Title of publication: 4-(4-Chlorophenyl)-3-(furan-2-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Sema Öztürk; Mehmet Akkurt; Ahmet Cansız; Metin Koparır; Mehmet Şekerci; Frank W. Heinemann
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o425 - o427
• a: 8.524 ± 0.005 Å
• b: 8.64 ± 0.005 Å
• c: 9.307 ± 0.005 Å
• α: 91.426 ± 0.005°
• β: 90.25 ± 0.005°
• γ: 116.059 ± 0.005°
• Cell volume: 615.5 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No