Information card for entry 2237302

Structure parameters

• Chemical name: 2-(1<i>H</i>-Imidazol-1-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
• Formula: C13 H8 F3 N3 S
• Calculated formula: C13 H8 F3 N3 S
• SMILES: s1cc(nc1n1cncc1)c1cc(ccc1)C(F)(F)F
• Title of publication: 2-(1<i>H</i>-Imidazol-1-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
• Authors of publication: Kudryavtsev, Konstantin V.; Churakov, Andrei V.; Guh, Jih-Hwa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o238
• a: 8.4152 ± 0.0007 Å
• b: 19.2403 ± 0.0015 Å
• c: 8.4105 ± 0.0007 Å
• α: 90°
• β: 114.21 ± 0.001°
• γ: 90°
• Cell volume: 1241.98 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes