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Information card for entry 7249708
Preview
| Coordinates | 7249708.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H17 N5 O4 |
|---|---|
| Calculated formula | C11 H17 N5 O4 |
| 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 | 7.2517 ± 0.0002 Å |
| b | 21.6583 ± 0.0005 Å |
| c | 8.7412 ± 0.0003 Å |
| α | 90° |
| β | 112.434 ± 0.003° |
| γ | 90° |
| Cell volume | 1268.99 ± 0.07 Å3 |
| Cell temperature | 301.09 ± 0.1 K |
| Ambient diffraction temperature | 301.09 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1127 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| 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. |
7249708.cif |
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Users of the data should acknowledge the original authors of the
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