Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4506364
Preview
| Coordinates | 4506364.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H18 N2 O6 S2 |
|---|---|
| Calculated formula | C13 H18 N2 O6 S2 |
| SMILES | c1c(c2cccc(c2cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].C(CC[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 | 25.475 ± 0.005 Å |
| b | 7.4957 ± 0.0015 Å |
| c | 7.9814 ± 0.0016 Å |
| α | 90° |
| β | 91.11 ± 0.03° |
| γ | 90° |
| Cell volume | 1523.8 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1032 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1297 |
| Weighted residual factors for all reflections included in the refinement | 0.1425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
4506364.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. |
4506364.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506364.cif |
| 62250 | 2012-07-07 | cif/ Adding structures of 4506362, 4506363, 4506364, 4506365, 4506366, 4506367, 4506368, 4506369, 4506370, 4506371 via cif-deposit CGI script. |
4506364.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.