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Information card for entry 7058828
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| Coordinates | 7058828.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5-FC, 5-Fluorocytosine, Fluorocytosine, FCDNS |
|---|---|
| Chemical name | 5-Fluorocytosinium 3,5-dinitrosalicylate monohydrate |
| Formula | C11 H10 F N5 O9 |
| Calculated formula | C11 H10 F N5 O9 |
| Title of publication | Supramolecular synthesis and characterization of crystalline solids obtained from the reaction of 5-fluorocytosine with nitro compounds |
| Authors of publication | Souza, Matheus S.; Diniz, Luan F.; Alvarez, Natalia; da Silva, Cecília C. P.; Ellena, Javier |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2019 |
| Journal volume | 43 |
| Journal issue | 40 |
| Pages of publication | 15924 |
| a | 21.337 ± 0.003 Å |
| b | 5.4905 ± 0.0009 Å |
| c | 12.445 ± 0.002 Å |
| α | 90° |
| β | 103.196 ± 0.003° |
| γ | 90° |
| Cell volume | 1419.4 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0333 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7058828.cif |
| 224869 | 2019-11-08 | cif/ Updating files of 7058827, 7058828 Original log message: Adding full bibliography for 7058827--7058828.cif. |
7058828.cif |
| 218287 | 2019-09-14 | cif/ Adding structures of 7058827, 7058828 via cif-deposit CGI script. |
7058828.cif |
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Users of the data should acknowledge the original authors of the
structural data.