Information card for entry 2020574

Structure parameters

• Common name: b-mFPU
• Chemical name: 1,3-Bis(3-fluorophenyl)urea
• Formula: C13 H10 F2 N2 O
• Calculated formula: C13 H10 F2 N2 O
• Title of publication: Concomitant polymorphs of 1,3-bis(3-fluorophenyl)urea
• Authors of publication: Capacci-Daniel, Christina A.; Bertke, Jeffery A.; Dehghan, Shoaleh; Hiremath-Darji, Rupa; Swift, Jennifer A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• a: 23.5797 ± 0.0019 Å
• b: 10.1792 ± 0.0008 Å
• c: 4.6031 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1104.85 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes