Information card for entry 1552921

Structure parameters

• Chemical name: 5-(3-Hydroxyphenyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione hemihydrate
• Formula: C8 H7 N2 O2.5 S
• Calculated formula: C8 H7 N2 O2.5 S
• SMILES: C1(=S)NN=C(c2cccc(c2)O)O1.O
• Title of publication: 5-(3-Hydroxyphenyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione hemihydrate
• Authors of publication: Razzoqova, Surayyo Razzoqovna; Kadirova, Shaxnoza; Ashurov, Jamshid Mengnorovich; Rakhmonova, Dilnoza Salamovna; Ziyaev, Abdukhakim; Parpiev, Nusrat Agzamovich
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 11
• Pages of publication: x191532
• a: 16.3881 ± 0.0012 Å
• b: 4.6912 ± 0.0003 Å
• c: 22.4928 ± 0.0018 Å
• α: 90°
• β: 97.512 ± 0.007°
• γ: 90°
• Cell volume: 1714.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes