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Information card for entry 1554037
Preview
| Coordinates | 1554037.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H13 N O5 |
|---|---|
| Calculated formula | C14 H13 N O5 |
| Title of publication | Influence of Secondary Interactions on the Structure, Sublimation Thermodynamics, and Solubility of Salicylate:4-Hydroxybenzamide Cocrystals. Combined Experimental and Theoretical Study. |
| Authors of publication | Manin, Alex N.; Voronin, Alexander P.; Shishkina, Anastasia V.; Vener, Mikhail V.; Churakov, Andrei V.; Perlovich, German L. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 33 |
| Pages of publication | 10466 - 10477 |
| a | 13.8869 ± 0.0005 Å |
| b | 8.01874 ± 0.00018 Å |
| c | 12.8184 ± 0.0004 Å |
| α | 90° |
| β | 115.187 ± 0.004° |
| γ | 90° |
| Cell volume | 1291.69 ± 0.08 Å3 |
| Cell temperature | 150.01 ± 0.1 K |
| Ambient diffraction temperature | 150.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0551 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554037.cif |
| 236473 | 2019-11-24 | cif/ Adding structures of 1554037 via cif-deposit CGI script. |
1554037.cif |
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Users of the data should acknowledge the original authors of the
structural data.