Information card for entry 2020809

Structure parameters

• Common name: 5-Fluorouracil-thiophene-2-carboxylic acid (1/1)
• Chemical name: 5-Fluoro-1,3-dihydropyrimidine-2,4-dione–thiophene-2-carboxylic acid (1/1)
• Formula: C9 H7 F N2 O4 S
• Calculated formula: C9 H7 F N2 O4 S
• Title of publication: Supramolecular architectures in two 1:1 cocrystals of 5-fluorouracil with 5-bromothiophene-2-carboxylic acid and thiophene-2-carboxylic acid
• Authors of publication: Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 481 - 485
• a: 6.8304 ± 0.0003 Å
• b: 7.0075 ± 0.0004 Å
• c: 12.3042 ± 0.0006 Å
• α: 93.348 ± 0.002°
• β: 103.091 ± 0.001°
• γ: 115.566 ± 0.001°
• Cell volume: 509.22 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes