Information card for entry 1548685

Structure parameters

• Chemical name: 1,1-Dimethyl-3-[4-(trifluoromethyl)phenyl]urea
• Formula: C10 H11 F3 N2 O
• Calculated formula: C10 H11 F3 N2 O
• SMILES: FC(F)(F)c1ccc(NC(=O)N(C)C)cc1
• Title of publication: 1,1-Dimethyl-3-[4-(trifluoromethyl)phenyl]urea
• Authors of publication: El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alshammari, Mohammed B.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: x180040
• a: 9.8152 ± 0.0003 Å
• b: 10.0783 ± 0.0002 Å
• c: 22.512 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2226.9 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes