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Information card for entry 7233366
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| Coordinates | 7233366.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | theobromine 2-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 | 6.8096 ± 0.0002 Å |
| b | 7.953 ± 0.0003 Å |
| c | 14.0826 ± 0.0004 Å |
| α | 94.042 ± 0.002° |
| β | 103.561 ± 0.002° |
| γ | 103.726 ± 0.003° |
| Cell volume | 713.78 ± 0.04 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.0372 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
7233366.cif |
| 223724 | 2019-11-07 | cif/ Updating files of 7233366, 7233367, 7233368 Original log message: Adding full bibliography for 7233366--7233368.cif. |
7233366.cif |
| 217483 | 2019-08-10 | cif/ Adding structures of 7233366, 7233367, 7233368 via cif-deposit CGI script. |
7233366.cif |
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Users of the data should acknowledge the original authors of the
structural data.