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Information card for entry 7249352
Preview
| Coordinates | 7249352.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H20 N8 O6 |
|---|---|
| Calculated formula | C14 H20 N8 O6 |
| Title of publication | Supramolecular architecture of theophylline polymorphs, monohydrate and co-crystals with iodine: study from the energetic viewpoint |
| Authors of publication | Konovalova, Irina S.; Shishkina, Svitlana V.; Wyshusek, Maik; Patzer, Michael; Reiss, Guido J. |
| Journal of publication | RSC Advances |
| Year of publication | 2024 |
| Journal volume | 14 |
| Journal issue | 41 |
| Pages of publication | 29774 - 29788 |
| a | 4.4615 ± 0.0001 Å |
| b | 15.3156 ± 0.0003 Å |
| c | 13.0669 ± 0.0003 Å |
| α | 90° |
| β | 97.558 ± 0.002° |
| γ | 90° |
| Cell volume | 885.11 ± 0.03 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0551 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294793 (current) | 2024-09-19 | cif/ Adding structures of 7249352, 7249353, 7249354 via cif-deposit CGI script. |
7249352.cif |
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Users of the data should acknowledge the original authors of the
structural data.