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Information card for entry 2021539
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| Coordinates | 2021539.cif |
|---|---|
| Structure factors | 2021539.hkl |
| Original IUCr paper | HTML |
| Chemical name | Adeninium salicylate‒adenine‒salicylic acid‒water (1/2/1/2) |
|---|---|
| Formula | C29 H31 N15 O8 |
| Calculated formula | C29 H31 N15 O8 |
| SMILES | c1(c(cccc1)O)C(=O)[O-].c1(c(cccc1)O)C(=O)O.c12nc[nH]c1nc[nH+]c2N.c12nc[nH]c1ncnc2N.c12nc[nH]c1ncnc2N.O.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 | 22.335 ± 0.002 Å |
| b | 4.8497 ± 0.0004 Å |
| c | 31.567 ± 0.003 Å |
| α | 90° |
| β | 109.936 ± 0.009° |
| γ | 90° |
| Cell volume | 3214.4 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1692 |
| Residual factor for significantly intense reflections | 0.0746 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214919 (current) | 2019-05-03 | cif/ Updating files of 2021538, 2021539 Original log message: Adding full bibliography for 2021538--2021539.cif. |
2021539.cif 2021539.hkl |
| 214121 | 2019-03-14 | cif/ hkl/ Adding structures of 2021538, 2021539 via cif-deposit CGI script. |
2021539.cif 2021539.hkl |
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Users of the data should acknowledge the original authors of the
structural data.