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Information card for entry 4513334
Preview
| Coordinates | 4513334.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Theophylline 4-aminobenzoic acid cocrystal |
|---|---|
| Formula | C14 H15 N5 O4 |
| Calculated formula | C14 H15 N5 O4 |
| Title of publication | X-ray and NMR Crystallography Studies of Novel Theophylline Cocrystals Prepared by Liquid Assisted Grinding |
| Authors of publication | Fernandes, José A.; Sardo, Mariana; Mafra, Luís; Choquesillo-Lazarte, Duane; Masciocchi, Norberto |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 3674 |
| a | 7.02064 ± 0.00013 Å |
| b | 8.77851 ± 0.00023 Å |
| c | 13.10841 ± 0.00022 Å |
| α | 96.8928 ± 0.0014° |
| β | 90.8323 ± 0.0017° |
| γ | 115.464 ± 0.0018° |
| Cell volume | 722.15 ± 0.03 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Goodness-of-fit parameter for all reflections | 14.3 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKa |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513334.cif |
| 154554 | 2015-09-05 | cif/ Updating files of 4513334, 4513335 Original log message: Adding full bibliography for 4513334--4513335.cif. |
4513334.cif |
| 139758 | 2015-06-30 | cif/ Adding structures of 4513334 via cif-deposit CGI script. |
4513334.cif |
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Users of the data should acknowledge the original authors of the
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