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Information card for entry 2242139
Preview
| Coordinates | 2242139.cif |
|---|---|
| Structure factors | 2242139.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Fluorocytosinium picrate |
|---|---|
| Formula | C10 H7 F N6 O8 |
| Calculated formula | C10 H7 F N6 O8 |
| SMILES | [O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.Fc1c([nH+]c(=O)[nH]c1)N |
| Title of publication | Crystal structure and hydrogen-bonding patterns in 5-fluorocytosinium picrate |
| Authors of publication | Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 361 - 364 |
| a | 7.7463 ± 0.0015 Å |
| b | 13.235 ± 0.003 Å |
| c | 25.642 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2628.9 ± 0.9 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1571 |
| Weighted residual factors for all reflections included in the refinement | 0.1738 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242139.cif 2242139.hkl |
| 199116 | 2017-07-25 | cif/ hkl/ Adding structures of 2242139 via cif-deposit CGI script. |
2242139.cif 2242139.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.