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Information card for entry 4506368
Preview
| Coordinates | 4506368.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 N2 O6 S2 |
|---|---|
| Calculated formula | C16 H16 N2 O6 S2 |
| SMILES | c1cc(c2c(c(ccc2)S(=O)(=O)[O-])c1)S(=O)(=O)[O-].c1c(cccc1[NH3+])[NH3+] |
| Title of publication | A Co-Crystal Strategy to Tune the Supramolecular Patterns and Luminescent Properties: Ten Well-Designed Salts Assembled by Arenedisulfonic Acid with Diverse Diamines |
| Authors of publication | Deng, Zhao-Peng; Huo, Li-Hua; Zhao, Hui; Gao, Shan |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 3342 |
| a | 9.1443 ± 0.0018 Å |
| b | 8.0163 ± 0.0016 Å |
| c | 12.632 ± 0.003 Å |
| α | 90° |
| β | 109.4 ± 0.03° |
| γ | 90° |
| Cell volume | 873.4 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0535 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506368.cif |
| 179599 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/63. |
4506368.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506368.cif |
| 62250 | 2012-07-07 | cif/ Adding structures of 4506362, 4506363, 4506364, 4506365, 4506366, 4506367, 4506368, 4506369, 4506370, 4506371 via cif-deposit CGI script. |
4506368.cif |
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Users of the data should acknowledge the original authors of the
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