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Information card for entry 7235245
Preview
| Coordinates | 7235245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | theobromine-2,5-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 | 6.8492 ± 0.0003 Å |
| b | 7.9605 ± 0.0004 Å |
| c | 14.0276 ± 0.0008 Å |
| α | 79.391 ± 0.004° |
| β | 78.55 ± 0.004° |
| γ | 77.232 ± 0.004° |
| Cell volume | 723.16 ± 0.07 Å3 |
| Cell temperature | 130.3 ± 0.4 K |
| Ambient diffraction temperature | 130.3 ± 0.4 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1499 |
| Weighted residual factors for all reflections included in the refinement | 0.1553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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 |
|---|---|---|---|
| 231187 (current) | 2019-11-22 | cif/ Adding structures of 7235241, 7235242, 7235243, 7235244, 7235245, 7235246 via cif-deposit CGI script. |
7235245.cif |
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Users of the data should acknowledge the original authors of the
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