Information card for entry 2242251

Structure parameters

• Chemical name: 5-[2-(9<i>H</i>-carbazol-9-yl)ethyl]-1,3,4-oxadiazole-2(3<i>H</i>)-thione
• Formula: C16 H13 N3 O S
• Calculated formula: C16 H13 N3 O S
• SMILES: C1(=S)NN=C(CCn2c3ccccc3c3ccccc23)O1
• Title of publication: Crystal structure of 5-[2-(9<i>H</i>-carbazol-9-yl)ethyl]-1,3,4-oxadiazole-2(3<i>H</i>)-thione
• Authors of publication: Simpson, Jim; Mohamed, Shaaban K.; El-Emary, Talaat I.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 1066 - 1069
• a: 16.6868 ± 0.0005 Å
• b: 4.96 ± 0.0001 Å
• c: 17.2353 ± 0.0006 Å
• α: 90°
• β: 105.909 ± 0.003°
• γ: 90°
• Cell volume: 1371.87 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0479
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes