Information card for entry 1549340

Structure parameters

• Chemical name: 3-Difluoromethyl-5-[4-(trifluoromethyl)phenyl]isoxazole
• Formula: C11 H6 F5 N O
• Calculated formula: C11 H6 F5 N O
• SMILES: FC(F)c1noc(c1)c1ccc(cc1)C(F)(F)F
• Title of publication: 3-Difluoromethyl-5-[4-(trifluoromethyl)phenyl]isoxazole
• Authors of publication: Zhao, Hui
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 4
• Pages of publication: x180445
• a: 13.1081 ± 0.0013 Å
• b: 11.1491 ± 0.0013 Å
• c: 7.1798 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1049.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2621
• Weighted residual factors for all reflections included in the refinement: 0.2924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes