Information card for entry 7159365

Structure parameters

• Formula: C8 H8 Br F3 N4
• Calculated formula: C8 H8 Br F3 N4
• SMILES: Brc1c(nc(c(NC(=N)C(F)(F)F)c1)N)C
• 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: 29.3359 ± 0.0004 Å
• b: 9.2413 ± 0.0001 Å
• c: 38.2126 ± 0.0006 Å
• α: 90°
• β: 90.052 ± 0.001°
• γ: 90°
• Cell volume: 10359.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.1209
• Weighted residual factors for significantly intense reflections: 0.344
• Weighted residual factors for all reflections included in the refinement: 0.3618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.414
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No