Information card for entry 2218510

Structure parameters

• Chemical name: 4-Benzyl-3-(2-furyl)-1<i>H</i>-1,2,4-triazole-5(4H)-thione hemihydrate
• Formula: C13 H12 N3 O1.5 S
• Calculated formula: C13 H12 N3 O1.5 S
• SMILES: S=C1NN=C(N1Cc1ccccc1)c1occc1.O
• Title of publication: 4-Benzyl-3-(2-furyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione hemihydrate
• Authors of publication: Zareef, Muhammad; Iqbal, Rashid; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o952 - o953
• a: 6.082 ± 0.002 Å
• b: 12.069 ± 0.004 Å
• c: 17.818 ± 0.005 Å
• α: 92.43 ± 0.02°
• β: 94.35 ± 0.02°
• γ: 103.83 ± 0.02°
• Cell volume: 1263.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.062
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes