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Information card for entry 2312679
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| Coordinates | 2312679.cif |
|---|---|
| Structure factors | 2312679.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Fluorocytosinium sulfanilate–5-fluorocytosine–4-azaniumylbenzene-1-sulfonate (1/1/1) |
|---|---|
| Formula | C20 H22 F2 N8 O8 S2 |
| Calculated formula | C20 H22 F2 N8 O8 S2 |
| Title of publication | Supramolecular interactions in salts/cocrystals involving pyrimidine derivatives of sulfonate/carboxylic acid. |
| Authors of publication | Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D.; Butcher, Ray J. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 2 |
| Pages of publication | 61 - 67 |
| a | 15.4147 ± 0.0017 Å |
| b | 5.7191 ± 0.0007 Å |
| c | 27.232 ± 0.003 Å |
| α | 90° |
| β | 103.688 ± 0.005° |
| γ | 90° |
| Cell volume | 2332.5 ± 0.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0655 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1392 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295689 (current) | 2024-10-31 | cif/ hkl/ Adding structures of 2312679, 2312680, 2312681 via cif-deposit CGI script. |
2312679.cif 2312679.hkl |
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Users of the data should acknowledge the original authors of the
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