Information card for entry 4512287

Structure parameters

• Formula: C14 H15 F N4 O4
• Calculated formula: C14 H15 F N4 O4
• SMILES: FC1=CN(C(=O)NC1=O)C1OCCC1.O=C(N)c1cnccc1
• Title of publication: Crystal Engineering of Tegafur Cocrystals: Structural Analysis and Physicochemical Properties
• Authors of publication: Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6557
• a: 5.0825 ± 0.001 Å
• b: 9.7492 ± 0.0019 Å
• c: 15.148 ± 0.003 Å
• α: 77.78 ± 0.03°
• β: 89.74 ± 0.03°
• γ: 77.45 ± 0.03°
• Cell volume: 715.4 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0964
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2628
• Weighted residual factors for all reflections included in the refinement: 0.2711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No