Information card for entry 2229061

Structure parameters

• Chemical name: 2-Isobutyl-6-phenylimidazo[2,1-<i>b</i>][1,3,4]thiadiazole
• Formula: C14 H15 N3 S
• Calculated formula: C14 H15 N3 S
• SMILES: CC(Cc1nn2c(s1)nc(c2)c1ccccc1)C
• Title of publication: 2-Isobutyl-6-phenylimidazo[2,1-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Prasad, D. Jagadeesh; Castelino, Prakash Anil; Anitha, V. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o254
• a: 5.6921 ± 0.0001 Å
• b: 19.6453 ± 0.0004 Å
• c: 12.361 ± 0.0002 Å
• α: 90°
• β: 96.127 ± 0.001°
• γ: 90°
• Cell volume: 1374.35 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0469
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes