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Information card for entry 2311558
Preview
| Coordinates | 2311558.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Aquabis(nicotinamide-κ<i>N</i>)bis(4-sulfamoylbenzoato-κ<i>O</i>^1^)copper(II) |
|---|---|
| Formula | C26 H26 Cu N6 O11 S2 |
| Calculated formula | C26 H26 Cu N6 O11 S2 |
| SMILES | C(=O)(c1ccc(cc1)S(=O)(=O)N)O[Cu]([n]1cc(ccc1)C(=O)N)([OH2])(OC(=O)c1ccc(S(=O)(=O)N)cc1)[n]1cccc(C(=O)N)c1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-κ<i>N</i>)bis-(4-sulfamoylbenzoato-κ<i>O</i><sup>1</sup>)copper(II). |
| Authors of publication | Hökelek, Tuncer; Yavuz, Vijdan; Dal, Hakan; Necefoğlu, Hacali |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | Pt 1 |
| Pages of publication | 45 - 50 |
| a | 24.2353 ± 0.0004 Å |
| b | 5.608 ± 0.0002 Å |
| c | 24.9702 ± 0.0004 Å |
| α | 90° |
| β | 118.027 ± 0.011° |
| γ | 90° |
| Cell volume | 2995.7 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0652 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311558.cif |
| 245981 | 2019-12-25 | cif/ Adding structures of 2311558 via cif-deposit CGI script. |
2311558.cif |
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Users of the data should acknowledge the original authors of the
structural data.