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Information card for entry 4134117
Preview
| Coordinates | 4134117.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 <sup>19</sup>F 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247495 (current) | 2020-02-04 | cif/ Adding structures of 4134117 via cif-deposit CGI script. |
4134117.cif |
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Users of the data should acknowledge the original authors of the
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