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Information card for entry 7233367
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| Coordinates | 7233367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | theobromine 3-hydroxybenzoic acid |
|---|---|
| Formula | C14 H14 N4 O5 |
| Calculated formula | C14 H14 N4 O5 |
| Title of publication | Theobromine cocrystals with monohydroxybenzoic acids – synthesis, X-ray structural analysis, solubility and thermal properties |
| Authors of publication | Gołdyn, Mateusz; Larowska, Daria; Nowak, Weronika; Bartoszak-Adamska, Elżbieta |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 38 |
| Pages of publication | 5721 |
| a | 6.4812 ± 0.0002 Å |
| b | 23.7503 ± 0.0007 Å |
| c | 9.3288 ± 0.0003 Å |
| α | 90° |
| β | 101.841 ± 0.003° |
| γ | 90° |
| Cell volume | 1405.43 ± 0.08 Å3 |
| Cell temperature | 149.95 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.043 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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. |
7233367.cif |
| 223724 | 2019-11-07 | cif/ Updating files of 7233366, 7233367, 7233368 Original log message: Adding full bibliography for 7233366--7233368.cif. |
7233367.cif |
| 217483 | 2019-08-10 | cif/ Adding structures of 7233366, 7233367, 7233368 via cif-deposit CGI script. |
7233367.cif |
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Users of the data should acknowledge the original authors of the
structural data.