Information card for entry 2237168

Structure parameters

• Chemical name: 6-(3-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazole
• Formula: C10 H6 Cl N3 S
• Calculated formula: C10 H6 Cl N3 S
• SMILES: Clc1cc(c2nc3scnn3c2)ccc1
• Title of publication: 6-(3-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Praveen, A.S.; Jasinski, Jerry P.; Krauss, Shannon T.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o66
• a: 5.43804 ± 0.00019 Å
• b: 12.4222 ± 0.0004 Å
• c: 14.1684 ± 0.0004 Å
• α: 90°
• β: 100.269 ± 0.003°
• γ: 90°
• Cell volume: 941.78 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0403
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes