Information card for entry 2239984

Structure parameters

• Chemical name: 1-[4-(5-chloro-α,α,α-trifluoro-<i>p</i>-tolyloxy)-2-fluorophenyl]-3-(2,6-difluorobenzoyl)urea
• Formula: C21 H11 Cl F6 N2 O3
• Calculated formula: C21 H11 Cl F6 N2 O3
• SMILES: Clc1c(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)c(F)c2)ccc(c1)C(F)(F)F
• Title of publication: Crystal structure of flufenoxuron: a benzoylurea pesticide
• Authors of publication: Jeon, Youngeun; Kang, Gihaeng; Lee, Sangjin; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1110
• a: 10.017 ± 0.002 Å
• b: 10.64 ± 0.002 Å
• c: 10.677 ± 0.002 Å
• α: 62.52 ± 0.009°
• β: 75.874 ± 0.008°
• γ: 81.831 ± 0.008°
• Cell volume: 978.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes