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Information card for entry 1549526
Preview
| Coordinates | 1549526.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | adeninium chloride hemihydrate |
|---|---|
| Formula | C5 H7 Cl N5 O0.5 |
| Calculated formula | C5 H7 Cl N5 O0.5 |
| SMILES | [Cl-].O.n1c2c(nc[nH]c2N)[nH+]c1 |
| 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 | 8.6936 ± 0.0001 Å |
| b | 4.8189 ± 0.0001 Å |
| c | 17.6971 ± 0.0001 Å |
| α | 90° |
| β | 93.526 ± 0.001° |
| γ | 90° |
| Cell volume | 739.992 ± 0.018 Å3 |
| Cell temperature | 89.9 ± 0.3 K |
| Ambient diffraction temperature | 89.9 ± 0.3 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for significantly intense reflections | 0.0217 |
| Weighted residual factors for significantly intense reflections | 0.0283 |
| Weighted residual factors for all reflections included in the refinement | 0.0283 |
| 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. |
1549526.cif |
| 288248 | 2023-12-12 | cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names. |
1549526.cif |
| 208221 | 2018-06-08 | cif/ Adding structures of 1549525, 1549526, 1549527 via cif-deposit CGI script. |
1549526.cif |
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.