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Information card for entry 7230185
Preview
| Coordinates | 7230185.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H18 N4 O6 S |
|---|---|
| Calculated formula | C13 H18 N4 O6 S |
| Title of publication | Solid state transformations of different stoichiometric forms of an organic salt formed from 5-sulfosalicylic acid and hexamethylenetetramine upon dehydration and rehydration |
| Authors of publication | Fu, Qiang; Xu, Xi-kun; Liu, Bao-kai; Guo, Fang |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 13 |
| Pages of publication | 1844 |
| a | 7.5803 ± 0.0007 Å |
| b | 10.411 ± 0.001 Å |
| c | 19.476 ± 0.002 Å |
| α | 90° |
| β | 97.922 ± 0.003° |
| γ | 90° |
| Cell volume | 1522.3 ± 0.3 Å3 |
| Cell temperature | 222 ± 2 K |
| Ambient diffraction temperature | 222.38 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0521 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230185.cif |
| 229061 | 2019-11-17 | cif/ Updating files of 7230185, 7230186, 7230187, 7230188 Original log message: Adding full bibliography for 7230185--7230188.cif. |
7230185.cif |
| 206666 | 2018-02-27 | cif/ Adding structures of 7230185, 7230186, 7230187, 7230188 via cif-deposit CGI script. |
7230185.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.