Information card for entry 2204324

Structure parameters

• Chemical name: 1-(2,6-Difluorobenzoyl)-3-(4-trifluoromethylphenyl)urea
• Formula: C15 H9 F5 N2 O2
• Calculated formula: C15 H9 F5 N2 O2
• SMILES: O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)C(F)(F)F
• Title of publication: 1-(2,6-Difluorobenzoyl)-3-[4-(trifluoromethyl)phenyl]urea
• Authors of publication: Chen, Li; Song, Hai-Bin; Wang, Qing-Min; Huang, Run-Qiu; Shang, Jian; Mao, Chun-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1865 - o1867
• a: 7.244 ± 0.007 Å
• b: 8.014 ± 0.008 Å
• c: 13.654 ± 0.013 Å
• α: 91.218 ± 0.015°
• β: 101.586 ± 0.015°
• γ: 108.01 ± 0.014°
• Cell volume: 735.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes