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Information card for entry 7249708
Preview
Coordinates | 7249708.cif |
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Original paper (by DOI) | HTML |
Formula | C11 H17 N5 O4 |
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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 |
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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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