Information card for entry 2005538

Structure parameters

• Chemical name: 1-(3,5-Ditrifluoromethylphenyl)-1H,3H-thiazolo[3,4-a]benzimidazole
• Formula: C17 H10 F6 N2 S
• Calculated formula: C17 H10 F6 N2 S
• SMILES: C(F)(F)(F)c1cc(cc(c1)C(F)(F)F)C1SCc2n1c1ccccc1n2
• Title of publication: 1-[3,5-Bis(trifluoromethyl)phenyl]-1<i>H</i>,3<i>H</i>-thiazolo[3,4-<i>a</i>]benzimidazole
• Authors of publication: Bruno, G.; Monforte, A. M.; Nicoló, F.; Scopelliti, R.; Zappalá, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2533 - 2535
• a: 8.281 ± 0.002 Å
• b: 20.914 ± 0.004 Å
• c: 9.549 ± 0.002 Å
• α: 90°
• β: 97.46 ± 0.02°
• γ: 90°
• Cell volume: 1639.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.0703
• Goodness-of-fit parameter for all reflections: 0.964
• Goodness-of-fit parameter for significantly intense reflections: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No