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Information card for entry 7210281
Preview
| Coordinates | 7210281.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 N2 O6 S |
|---|---|
| Calculated formula | C14 H12 N2 O6 S |
| SMILES | S(=O)(=O)([O-])c1cc(C(=O)O)c(O)cc1.[nH]1c2ccccc2[nH+]c1 |
| Title of publication | Solid state transformations in stoichiometric hydrogen bonded molecular salts: ionic interconversion and dehydration processes |
| Authors of publication | Guo, Fang; Zhang, Ming-Qian; Famulari, Antonino; Martí-Rujas, Javier |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 31 |
| Pages of publication | 6237 |
| a | 7.8714 ± 0.0005 Å |
| b | 16.5514 ± 0.0011 Å |
| c | 13.6543 ± 0.0007 Å |
| α | 90° |
| β | 124.464 ± 0.003° |
| γ | 90° |
| Cell volume | 1466.69 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210281.cif |
| 180433 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/02. |
7210281.cif |
| 87585 | 2013-08-27 | cif/ Adding structures of 7210279, 7210280, 7210281 via cif-deposit CGI script. |
7210281.cif |
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Users of the data should acknowledge the original authors of the
structural data.