Information card for entry 2020808

Structure parameters

• Common name: 5-Fluorouracil‒5-bromothiophene-2-carboxylic acid (1/1)
• Chemical name: 5-Fluoro-1,3-dihydropyrimidine-2,4-dione‒5-bromothiophene-2-carboxylic acid (1/1)
• Formula: C9 H6 Br F N2 O4 S
• Calculated formula: C9 H6 Br F N2 O4 S
• SMILES: Brc1sc(cc1)C(=O)O.FC1C(=O)NC(=O)NC=1
• 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: 6.8884 ± 0.0004 Å
• b: 9.5036 ± 0.0006 Å
• c: 9.618 ± 0.0006 Å
• α: 73.608 ± 0.002°
• β: 87.634 ± 0.002°
• γ: 69.969 ± 0.002°
• Cell volume: 566.43 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes