Information card for entry 2240339

Structure parameters

• Chemical name: 1-{3,5-Dichloro-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yloxy]phenyl}-3-(2,6-difluorobenzoyl)urea
• Formula: C20 H9 Cl3 F5 N3 O3
• Calculated formula: C20 H9 Cl3 F5 N3 O3
• SMILES: Clc1cc(NC(=O)NC(=O)c2c(F)cccc2F)cc(Cl)c1Oc1ncc(cc1Cl)C(F)(F)F
• Title of publication: Crystal structure of chlorfluazuron
• Authors of publication: Cho, Seonghwa; Kim, Jineun; Lee, Sangjin; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o55
• a: 8.5805 ± 0.0003 Å
• b: 10.1281 ± 0.0004 Å
• c: 12.5883 ± 0.0004 Å
• α: 79.498 ± 0.002°
• β: 82.93 ± 0.002°
• γ: 83.485 ± 0.002°
• Cell volume: 1062.82 ± 0.07 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: 0.0614
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes