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Information card for entry 1556624
Preview
| Coordinates | 1556624.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H11 N O4 S |
|---|---|
| Calculated formula | C13 H11 N O4 S |
| SMILES | c1(ccccc1/[NH+]=C/c1ccccc1O)S(=O)(=O)[O-] |
| Title of publication | Syntheses, Structures, and Catalytic Hydrocarbon Oxidation Properties of N-Heterocycle-Sulfonated Schiff Base Copper(II) Complexes |
| Authors of publication | Hazra, S.; Rocha, B.G.M.; Guedes da Silva, M.F.C.; Karmakar, A.; Pombeiro, A.J.L. |
| Journal of publication | Inorganics |
| Year of publication | 2019 |
| Journal volume | 7 |
| Pages of publication | 17 |
| a | 9.0847 ± 0.0006 Å |
| b | 10.5878 ± 0.0008 Å |
| c | 13.3058 ± 0.0009 Å |
| α | 70.313 ± 0.003° |
| β | 82.104 ± 0.003° |
| γ | 76.733 ± 0.003° |
| Cell volume | 1170.35 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1101 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.919 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556624.cif |
| 245261 | 2019-12-17 | cif/ Adding structures of 1556624, 1556625, 1556626, 1556627, 1556628 via cif-deposit CGI script. |
1556624.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.