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Information card for entry 7235246
Preview
| Coordinates | 7235246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | theobromine-2,4-dihydroxybenzoic acid |
|---|---|
| Formula | C14 H14 N4 O6 |
| Calculated formula | C14 H14 N4 O6 |
| Title of publication | Synthon hierarchy in theobromine cocrystals with hydroxybenzoic acids as coformers |
| Authors of publication | Gołdyn, Mateusz; Larowska, Daria; Nowak, Weronika; Bartoszak-Adamska, Elżbieta |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| a | 7.9392 ± 0.0003 Å |
| b | 6.3569 ± 0.0002 Å |
| c | 28.7601 ± 0.0007 Å |
| α | 90° |
| β | 96.093 ± 0.003° |
| γ | 90° |
| Cell volume | 1443.29 ± 0.08 Å3 |
| Cell temperature | 132 ± 1 K |
| Ambient diffraction temperature | 132 ± 1 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 | 0.0542 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1363 |
| Weighted residual factors for all reflections included in the refinement | 0.1414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7235246.cif |
| 231187 | 2019-11-22 | cif/ Adding structures of 7235241, 7235242, 7235243, 7235244, 7235245, 7235246 via cif-deposit CGI script. |
7235246.cif |
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Users of the data should acknowledge the original authors of the
structural data.