Information card for entry 2228829

Structure parameters

• Chemical name: 6-(4-Chlorophenyl)-2-isobutylimidazo[2,1-<i>b</i>][1,3,4]thiadiazole
• Formula: C14 H14 Cl N3 S
• Calculated formula: C14 H14 Cl N3 S
• SMILES: Clc1ccc(cc1)c1nc2sc(nn2c1)CC(C)C
• Title of publication: 6-(4-Chlorophenyl)-2-isobutylimidazo[2,1-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Prasad, D. Jagadeesh; Nagaraja, G. K.; Anitha, V. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o207
• a: 5.7552 ± 0.0001 Å
• b: 26.4052 ± 0.0005 Å
• c: 9.7662 ± 0.0002 Å
• α: 90°
• β: 101.388 ± 0.001°
• γ: 90°
• Cell volume: 1454.92 ± 0.05 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: 0.0623
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes