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Information card for entry 4511829
Preview
| Coordinates | 4511829.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H7 F2 N5 O3 |
|---|---|
| Calculated formula | C8 H7 F2 N5 O3 |
| SMILES | Fc1c(N)nc(=O)[nH]c1.FC1C(=O)NC(=O)NC=1 |
| Title of publication | Controlled Synthesis of New 5-Fluorocytosine Cocrystals Based on the pKaRule |
| Authors of publication | da Silva, Cecília C. P.; Pepino, Rebeka de O.; de Melo, Cristiane C.; Tenorio, Juan C.; Ellena, Javier |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4383 |
| a | 15.0176 ± 0.0003 Å |
| b | 3.5604 ± 0.0001 Å |
| c | 27.3113 ± 0.0004 Å |
| α | 90° |
| β | 138.282 ± 0.001° |
| γ | 90° |
| Cell volume | 971.78 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0359 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511829.cif |
| 179665 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/18. |
4511829.cif |
| 122856 | 2014-09-06 | cif/ Updating files of 4511824, 4511825, 4511826, 4511827, 4511828, 4511829 Original log message: Adding full bibliography for 4511824--4511829.cif. |
4511829.cif |
| 122368 | 2014-08-22 | cif/ Adding structures of 4511824, 4511825, 4511826, 4511827, 4511828, 4511829 via cif-deposit CGI script. |
4511829.cif |
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Users of the data should acknowledge the original authors of the
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