Information card for entry 2235467

Structure parameters

• Chemical name: 3-(1-Benzofuran-2-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione monohydrate
• Formula: C10 H9 N3 O2 S
• Calculated formula: C10 H9 N3 O2 S
• SMILES: S=C1NN=C(N1)c1oc2c(c1)cccc2.O
• Title of publication: 3-(1-Benzofuran-2-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione monohydrate
• Authors of publication: Fun, Hoong-Kun; Arshad, Suhana; Nithinchandra; Kalluraya, Balakrishna; Shetty, Shobhitha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2067
• a: 7.1446 ± 0.0001 Å
• b: 8.8075 ± 0.0001 Å
• c: 17.3274 ± 0.0002 Å
• α: 90°
• β: 111.942 ± 0.001°
• γ: 90°
• Cell volume: 1011.36 ± 0.02 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0573
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes