Information card for entry 4134117

Structure parameters

• Chemical name: 5-fluorouracil
• Formula: C4 H3 F N2 O2
• Calculated formula: C4 H3 F N2 O2
• SMILES: FC1=CNC(=O)NC1=O
• Title of publication: Supramolecular Modulation of Hybrid Perovskite Solar Cells via Bifunctional Halogen Bonding Revealed by Two-Dimensional ¹⁹F Solid-State NMR Spectroscopy.
• Authors of publication: Ruiz-Preciado, Marco A; Kubicki, Dominik J.; Hofstetter, Albert; McGovern, Lucie; Futscher, Moritz H.; Ummadisingu, Amita; Gershoni-Poranne, Renana; Zakeeruddin, Shaik M.; Ehrler, Bruno; Emsley, Lyndon; Milić, Jovana V; Grätzel, Michael
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 3
• Pages of publication: 1645 - 1654
• a: 8.6329 ± 0.0012 Å
• b: 9.156 ± 0.0013 Å
• c: 12.5796 ± 0.0018 Å
• α: 99.119 ± 0.002°
• β: 100.021 ± 0.003°
• γ: 90.017 ± 0.002°
• Cell volume: 966.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No