Information card for entry 7159364

Structure parameters

• Formula: C16 H10 F6 N4
• Calculated formula: C16 H10 F6 N4
• SMILES: FC(F)(F)C(=N)Nc1cc2nc(n(c2cc1)c1ccccc1)C(F)(F)F
• Title of publication: Synthesis of 2-trifluoromethyl benzimidazoles, benzoxazoles, and benzothiazoles <i>via</i> condensation of diamines or amino(thio)phenols with CF₃CN.
• Authors of publication: Lin, Bo; Yao, Yunfei; Wu, Minze; Qin, Lu; Chen, Shouxiong; You, Yi; Weng, Zhiqiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 23
• Pages of publication: 4788 - 4793
• a: 10.1807 ± 0.0003 Å
• b: 21.2316 ± 0.0005 Å
• c: 16.3707 ± 0.0004 Å
• α: 90°
• β: 104.958 ± 0.003°
• γ: 90°
• Cell volume: 3418.67 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1253
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2869
• Weighted residual factors for all reflections included in the refinement: 0.3057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No