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Information card for entry 4348928
Preview
| Coordinates | 4348928.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H30 N4 O12 S3 Zn2 |
|---|---|
| Calculated formula | C36 H30 N4 O12 S3 Zn2 |
| SMILES | c1ccc2ccc3ccc[n]4[Zn]567([O](C(=O)C[S]6CC(=O)O5)[Zn]568([n]9cccc%10ccc%11ccc[n]5c%11c9%10)[O]7C(=O)C[S]8CC(=O)O6)[n]1c2c34.C(=O)(CSCC(=O)O)O |
| Title of publication | Transition from isolated to interacting copper(ii) pairs in extended lattices evaluated by single crystal EPR spectroscopy |
| Authors of publication | Neuman, Nicolás I.; Burna, Emerson; Baggio, Ricardo; Passeggi, Mario C. G.; Rizzi, Alberto C.; Brondino, Carlos D. |
| Journal of publication | Inorganic Chemistry Frontiers |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | 9 |
| Pages of publication | 837 |
| a | 19.6524 ± 0.0006 Å |
| b | 14.4247 ± 0.0003 Å |
| c | 13.6567 ± 0.0004 Å |
| α | 90° |
| β | 106.958 ± 0.004° |
| γ | 90° |
| Cell volume | 3703.07 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0371 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0648 |
| Weighted residual factors for all reflections included in the refinement | 0.069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
4348928.cif |
| 233495 | 2019-11-23 | cif/ Adding structures of 4348928 via cif-deposit CGI script. |
4348928.cif |
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Users of the data should acknowledge the original authors of the
structural data.