Information card for entry 2223194

Structure parameters

• Chemical name: 5-[1-(3,4-Dichlorophenoxy)ethyl]-1,3,4-oxadiazole-2(<i>3H</i>)- thione hemihydrate
• Formula: C10 H9 Cl2 N2 O2.5 S
• Calculated formula: C10 H9 Cl2 N2 O2.5 S
• SMILES: O1C(=S)NN=C1C(C)Oc1ccc(Cl)c(Cl)c1.O
• Title of publication: 5-[1-(3,4-Dichlorophenoxy)ethyl]-1,3,4-oxadiazole-2(<i>3H</i>)-thione hemihydrate
• Authors of publication: Akhtar, Tashfeen; Khawar Rauf, M.; Hameed, Shahid; Lu, Xiaoming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2075 - o2076
• a: 11.8725 ± 0.0002 Å
• b: 7.8932 ± 0.0001 Å
• c: 26.6092 ± 0.0004 Å
• α: 90°
• β: 92.913 ± 0.001°
• γ: 90°
• Cell volume: 2490.38 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes