Information card for entry 2239983

Structure parameters

• Chemical name: 4-{[(1<i>H</i>-1,2,4-Triazol-1-yl)methyl]sulfanyl}phenol
• Formula: C9 H9 N3 O S
• Calculated formula: C9 H9 N3 O S
• SMILES: S(Cn1ncnc1)c1ccc(O)cc1
• Title of publication: Crystal structure of 4-{[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]sulfanyl}phenol
• Authors of publication: Zhang, Yong-Le; Zhang, Chuang; Guo, Wei; Wang, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1106
• a: 5.3975 ± 0.001 Å
• b: 10.0099 ± 0.0019 Å
• c: 18.311 ± 0.003 Å
• α: 90°
• β: 91.01 ± 0.003°
• γ: 90°
• Cell volume: 989.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes