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Information card for entry 4507491
Preview
| Coordinates | 4507491.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Adenine:maleic acid |
|---|---|
| Formula | C9 H9 N5 O4 |
| Calculated formula | C9 H9 N5 O4 |
| SMILES | c1nc(c2c([nH]1)nc[nH+]2)N.C(=O)(/C=C\C(=O)O)[O-] |
| Title of publication | Supramolecular Behavior of Adenine with Succinic, Fumaric, and Maleic Acids: Tautomerism, Cocrystallization, Salt Formation, and Solvation |
| Authors of publication | Thompson, Laura J.; Elias, Norhanida; Male, Louise; Tremayne, Maryjane |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 4 |
| Pages of publication | 1464 |
| a | 3.61 ± 0.003 Å |
| b | 13.323 ± 0.011 Å |
| c | 22.187 ± 0.019 Å |
| α | 90° |
| β | 92.258 ± 0.007° |
| γ | 90° |
| Cell volume | 1066.3 ± 1.5 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0582 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.6889 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507491.cif |
| 179610 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74. |
4507491.cif |
| 85538 | 2013-05-07 | cif/ Adding structures of 4507489, 4507490, 4507491, 4507492 via cif-deposit CGI script. |
4507491.cif |
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Users of the data should acknowledge the original authors of the
structural data.