Information card for entry 2219910

Structure parameters

• Chemical name: 1-(2,6-Difluorobenzoyl)-3-(2,3,5-trichlorophenyl)urea
• Formula: C14 H7 Cl3 F2 N2 O2
• Calculated formula: C14 H7 Cl3 F2 N2 O2
• SMILES: Clc1c(NC(=O)NC(=O)c2c(F)cccc2F)cc(Cl)cc1Cl
• Title of publication: 1-(2,6-Difluorobenzoyl)-3-(2,3,5-trichlorophenyl)urea
• Authors of publication: Yan, Sheng-Jiao; Huang, Chao; Li, Yan-Mei; Yan, Yu-Yun; Lin, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2102
• a: 7.1669 ± 0.0004 Å
• b: 22.8228 ± 0.0012 Å
• c: 18.2885 ± 0.001 Å
• α: 90°
• β: 94.768 ± 0.002°
• γ: 90°
• Cell volume: 2981.1 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes