Information card for entry 2237611

Structure parameters

• Chemical name: 1,3-Bis(pentafluorophenyl)urea
• Formula: C13 H2 F10 N2 O
• Calculated formula: C13 H2 F10 N2 O
• SMILES: Fc1c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
• Title of publication: A new polymorph of 1,3-bis(pentafluorophenyl)urea
• Authors of publication: Okuno, Tsunehisa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o608
• a: 4.5798 ± 0.0007 Å
• b: 9.5411 ± 0.0016 Å
• c: 29.136 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1273.1 ± 0.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes