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Information card for entry 4507492
Preview
| Coordinates | 4507492.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Adenine:maleic acid:methanol |
|---|---|
| Formula | C9.5 H11 N5 O4.5 |
| Calculated formula | C9.5 H11 N5 O4.5 |
| SMILES | c1[nH]c(c2c(n1)[nH+]cn2)N.C(=O)(/C=C\C(=O)O)[O-].CO |
| 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 | 5.2815 ± 0.0001 Å |
| b | 10.0506 ± 0.0002 Å |
| c | 22.0125 ± 0.0004 Å |
| α | 78.191 ± 0.001° |
| β | 85.16 ± 0.001° |
| γ | 80.017 ± 0.001° |
| Cell volume | 1124.98 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0404 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.0938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4507492.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4507492.cif |
| 85538 | 2013-05-07 | cif/ Adding structures of 4507489, 4507490, 4507491, 4507492 via cif-deposit CGI script. |
4507492.cif |
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Users of the data should acknowledge the original authors of the
structural data.