Information card for entry 1519884

Structure parameters

• Chemical name: N,N'-bis(3-Fluorophenyl)urea
• Formula: C13 H10 F2 N2 O
• Calculated formula: C13 H10 F2 N2 O
• SMILES: Fc1cc(NC(=O)Nc2cc(F)ccc2)ccc1
• Title of publication: N,N'-bis(3-Fluorophenyl)urea
• Authors of publication: Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 686
• a: 20.7183 ± 0.0007 Å
• b: 12.6104 ± 0.0005 Å
• c: 9.1726 ± 0.0003 Å
• α: 90°
• β: 109.3 ± 0.002°
• γ: 90°
• Cell volume: 2261.81 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No