Information card for entry 2235130

Structure parameters

• Chemical name: 3-(2,4-Dichlorophenyl)-5-(4-fluorophenyl)-2-phenyl-7- (trifluoromethyl)pyrazolo[1,5-<i>a</i>]pyrimidine
• Formula: C25 H13 Cl2 F4 N3
• Calculated formula: C25 H13 Cl2 F4 N3
• SMILES: Clc1c(c2c(nn3c2nc(cc3C(F)(F)F)c2ccc(F)cc2)c2ccccc2)ccc(Cl)c1
• Title of publication: 3-(2,4-Dichlorophenyl)-5-(4-fluorophenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-<i>a</i>]pyrimidine
• Authors of publication: Liu, Ju; Cai, Zhi-Qiang; Wang, Yang; Sang, Yu-Li; Xu, Li-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1923
• a: 9.0826 ± 0.0018 Å
• b: 9.0606 ± 0.0018 Å
• c: 27.259 ± 0.006 Å
• α: 90°
• β: 99.46 ± 0.03°
• γ: 90°
• Cell volume: 2212.7 ± 0.8 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: 0.0643
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes