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Information card for entry 4348293
Preview
| Coordinates | 4348293.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 N4 O6 S |
|---|---|
| Calculated formula | C12 H12 N4 O6 S |
| SMILES | C(=O)(c1cc[nH+]cc1)NNC(=O)c1cc[nH+]cc1.O=S(=O)([O-])[O-] |
| Title of publication | Inorganic anion-assisted supramolecular assemblies of bent dipyridines: effects of anionic geometries on hydrogen-bonding networks |
| Authors of publication | Ding, Xue-Hua; Wang, Shi; Li, Yong-Hua; Huang, Wei |
| Journal of publication | Inorganic Chemistry Frontiers |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | 263 |
| a | 7.2667 ± 0.0015 Å |
| b | 13.421 ± 0.003 Å |
| c | 14.883 ± 0.003 Å |
| α | 90° |
| β | 104.05 ± 0.03° |
| γ | 90° |
| Cell volume | 1408.1 ± 0.5 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 | 0.0472 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4348293.cif |
| 232864 | 2019-11-23 | cif/ Adding structures of 4348287, 4348288, 4348289, 4348290, 4348291, 4348292, 4348293 via cif-deposit CGI script. |
4348293.cif |
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Users of the data should acknowledge the original authors of the
structural data.