Information card for entry 2312680

Structure parameters

• Common name: 5-Fluorocytosine–indole-3-propionic acid (1/1)
• Chemical name: 5-Fluorocytosine–indole-3-propionic acid (1/1)
• Formula: C15 H15 F N4 O3
• Calculated formula: C15 H15 F N4 O3
• Title of publication: Supramolecular interactions in salts/cocrystals involving pyrimidine derivatives of sulfonate/carboxylic acid.
• Authors of publication: Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D.; Butcher, Ray J.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 2
• Pages of publication: 61 - 67
• a: 9.0919 ± 0.0005 Å
• b: 5.2273 ± 0.0003 Å
• c: 30.5813 ± 0.0018 Å
• α: 90°
• β: 92.042 ± 0.002°
• γ: 90°
• Cell volume: 1452.49 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes