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Information card for entry 7249709
Preview
| Coordinates | 7249709.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H26 N8 O6 |
|---|---|
| Calculated formula | C13 H26 N8 O6 |
| Title of publication | Optimization of physicochemical properties of theophylline by forming cocrystals with amino acids |
| Authors of publication | Li, Qi; Xie, Yifei; Wang, Zhipeng; Li, Shuang; Yang, Shiying; Yang, Dezhi; Zhang, Li; Du, Guanhua; Lu, Yang |
| Journal of publication | RSC Advances |
| Year of publication | 2024 |
| Journal volume | 14 |
| Journal issue | 54 |
| Pages of publication | 40006 - 40017 |
| a | 5.8709 ± 0.0002 Å |
| b | 7.714 ± 0.0003 Å |
| c | 11.1553 ± 0.0003 Å |
| α | 72.564 ± 0.003° |
| β | 81.718 ± 0.003° |
| γ | 72.804 ± 0.003° |
| Cell volume | 459.59 ± 0.03 Å3 |
| Cell temperature | 301.9 ± 0.5 K |
| Ambient diffraction temperature | 301.9 ± 0.5 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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 |
|---|---|---|---|
| 296939 (current) | 2024-12-21 | cif/ Adding structures of 7249708, 7249709 via cif-deposit CGI script. |
7249709.cif |
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Users of the data should acknowledge the original authors of the
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