Information card for entry 8107096

Structure parameters

• Formula: C13 H11 F N2 O3
• Calculated formula: C13 H11 F N2 O3
• Title of publication: Crystal structure of 5-(3-fluorobenzylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione; C13H11FN2O3
• Authors of publication: Barakat, Assem; Ghabbour, Hazem A.; Al-Qahtani, Bandar M.; Ali, M.; Mohammed Al-Majid, Abdullah
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1059 - 1061
• a: 5.7471 ± 0.0004 Å
• b: 7.8734 ± 0.0006 Å
• c: 13.3112 ± 0.0011 Å
• α: 75.546 ± 0.003°
• β: 78.183 ± 0.003°
• γ: 77.54 ± 0.003°
• Cell volume: 562.22 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0619
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No