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Information card for entry 1549525
Preview
| Coordinates | 1549525.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | cytosinium chloride |
|---|---|
| Formula | C4 H6 Cl N3 O |
| Calculated formula | C4 H6 Cl N3 O |
| SMILES | [Cl-].O=c1[nH]ccc([nH+]1)N |
| Title of publication | Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions |
| Authors of publication | Kumar, Prashant; Cabaj, Malgorzata Katarzyna; Pazio, Aleksandra; Dominiak, Paulina Maria |
| Journal of publication | IUCrJ |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 4 |
| a | 8.1481 ± 0.0001 Å |
| b | 6.8774 ± 0.0001 Å |
| c | 10.9947 ± 0.0001 Å |
| α | 90° |
| β | 95.97 ± 0.001° |
| γ | 90° |
| Cell volume | 612.777 ± 0.013 Å3 |
| Cell temperature | 89.9 ± 0.3 K |
| Ambient diffraction temperature | 89.9 ± 0.3 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 significantly intense reflections | 0.0159 |
| Weighted residual factors for significantly intense reflections | 0.0237 |
| Weighted residual factors for all reflections included in the refinement | 0.0237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.21 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549525.cif |
| 208221 | 2018-06-08 | cif/ Adding structures of 1549525, 1549526, 1549527 via cif-deposit CGI script. |
1549525.cif |
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Users of the data should acknowledge the original authors of the
structural data.