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Information card for entry 2021538
Preview
| Coordinates | 2021538.cif |
|---|---|
| Structure factors | 2021538.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Adeninium salicylate monohydrate |
|---|---|
| Formula | C12 H13 N5 O4 |
| Calculated formula | C12 H13 N5 O4 |
| SMILES | c1(c(cccc1)O)C(=O)[O-].c1([nH+]cnc2[nH]cnc12)N.O |
| Title of publication | The salt–cocrystal spectrum in salicylic acid–adenine: the influence of crystal structure on proton-transfer balance |
| Authors of publication | Sedghiniya, Sima; Soleimannejad, Janet; Janczak, Jan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 412 - 421 |
| a | 7.2329 ± 0.0005 Å |
| b | 12.4405 ± 0.0007 Å |
| c | 14.7468 ± 0.0008 Å |
| α | 82.507 ± 0.004° |
| β | 79.385 ± 0.006° |
| γ | 86.828 ± 0.005° |
| Cell volume | 1292.42 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1481 |
| Residual factor for significantly intense reflections | 0.0662 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021538.cif 2021538.hkl |
| 214919 | 2019-05-03 | cif/ Updating files of 2021538, 2021539 Original log message: Adding full bibliography for 2021538--2021539.cif. |
2021538.cif 2021538.hkl |
| 214121 | 2019-03-14 | cif/ hkl/ Adding structures of 2021538, 2021539 via cif-deposit CGI script. |
2021538.cif 2021538.hkl |
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Users of the data should acknowledge the original authors of the
structural data.