Information card for entry 4506049

Structure parameters

• Formula: C4 H3 F N2 O2
• Calculated formula: C4 H3 F N2 O2
• SMILES: FC1=CNC(=O)NC1=O
• Title of publication: From a Single Molecule to Molecular Crystal Architectures: Structural and Energetic Studies of Selected Uracil Derivatives
• Authors of publication: Jarzembska, Katarzyna N.; Kubsik, Marcin; Kamiński, Radosław; Woźniak, Krzysztof; Dominiak, Paulina M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2508
• a: 8.6224 ± 0.0004 Å
• b: 9.1703 ± 0.0005 Å
• c: 12.5769 ± 0.0008 Å
• α: 99.34 ± 0.005°
• β: 100.163 ± 0.004°
• γ: 90.303 ± 0.004°
• Cell volume: 965.29 ± 0.09 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections included in the refinement: 0.0341
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No