Information card for entry 2009998

Structure parameters

• Formula: C4 H2 F2 N2 O3
• Calculated formula: C4 H2 F2 N2 O3
• SMILES: O=C1NC(=O)NC(=O)C1(F)F
• Title of publication: Fluorinated barbituric acid derivatives
• Authors of publication: DesMarteau, D. D.; Pennington, W. T.; Resnati, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1305 - 1308
• a: 6.603 ± 0.004 Å
• b: 7.718 ± 0.004 Å
• c: 11.26 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 573.8 ± 0.6 ų
• Cell temperature: 294 ± 1 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: 0.0536
• Weighted residual factors for significantly intense reflections: 0.0736
• Goodness-of-fit parameter for significantly intense reflections: 2.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No