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Information card for entry 4511828
Preview
| Coordinates | 4511828.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Co-crystal of 5FC with benzoic acid |
|---|---|
| Formula | C11 H10 F N3 O3 |
| Calculated formula | C11 H10 F N3 O3 |
| SMILES | Fc1c(nc(=O)[nH]c1)N.OC(=O)c1ccccc1 |
| 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 | 9.0565 ± 0.0002 Å |
| b | 5.4318 ± 0.0002 Å |
| c | 22.8887 ± 0.0008 Å |
| α | 90° |
| β | 92.87 ± 0.001° |
| γ | 90° |
| Cell volume | 1124.55 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.081 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for all reflections included in the refinement | 0.1418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179665 (current) | 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. |
4511828.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. |
4511828.cif |
| 122368 | 2014-08-22 | cif/ Adding structures of 4511824, 4511825, 4511826, 4511827, 4511828, 4511829 via cif-deposit CGI script. |
4511828.cif |
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Users of the data should acknowledge the original authors of the
structural data.