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Information card for entry 7249353
Preview
| Coordinates | 7249353.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H8 N4 O2 |
|---|---|
| Calculated formula | C7 H8 N4 O2 |
| 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 | 3.8744 ± 0.0004 Å |
| b | 12.8898 ± 0.0009 Å |
| c | 8.1167 ± 0.0006 Å |
| α | 90° |
| β | 98.965 ± 0.008° |
| γ | 90° |
| Cell volume | 400.4 ± 0.06 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0689 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
7249353.cif |
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Users of the data should acknowledge the original authors of the
structural data.