Information card for entry 7238321

Structure parameters

• Formula: C9 H13 F N2 O5
• Calculated formula: C9 H13 F N2 O5
• Title of publication: Experimental and theoretical study of uracil derivatives: the crucial role of weak fluorine–fluorine noncovalent interactions
• Authors of publication: Barceló-Oliver, Miquel; Estarellas, Carolina; García-Raso, Angel; Terrón, Angel; Frontera, Antonio; Quiñonero, David; Mata, Ignasi; Molins, Elies; Deyà, Pere M.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3758
• a: 8.44 ± 0.005 Å
• b: 5.117 ± 0.002 Å
• c: 26.516 ± 0.011 Å
• α: 90°
• β: 95.37 ± 0.04°
• γ: 90°
• Cell volume: 1140.1 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.1651
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.791
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No