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Information card for entry 7230168
Preview
| Coordinates | 7230168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H42 Cl2 Cu3 N4 O13 |
|---|---|
| Calculated formula | C40 H42 Cl2 Cu3 N4 O13 |
| SMILES | c12ccccc1C=[N]1[C@H]3CCCC[C@@H]3[N]3=Cc4ccccc4[O]4[Cu]13[O]2[Cu]14([O]2[Cu]34[N](=Cc5c(cccc5)[O]13)[C@H]1CCCC[C@@H]1[N]4=Cc1ccccc12)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].c12ccccc1C=[N]1[C@@H]3CCCC[C@H]3[N]3=Cc4ccccc4[O]4[Cu]13[O]2[Cu]14([O]2[Cu]34[N](=Cc5c(cccc5)[O]13)[C@@H]1CCCC[C@H]1[N]4=Cc1ccccc12)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Syntheses, crystal structures, magnetic properties and ESI-MS studies of a series of trinuclear CuIIMIICuII compounds (M = Cu, Ni, Co, Fe, Mn, Zn) |
| Authors of publication | Hari, Nairita; Mandal, Shuvankar; Jana, Arpita; Sparkes, Hazel A.; Mohanta, Sasankasekhar |
| Journal of publication | RSC Advances |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 14 |
| Pages of publication | 7315 |
| a | 10.021 ± 0.002 Å |
| b | 13.993 ± 0.003 Å |
| c | 15.997 ± 0.004 Å |
| α | 89.031 ± 0.008° |
| β | 80.648 ± 0.008° |
| γ | 80.267 ± 0.008° |
| Cell volume | 2181.4 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1435 |
| Residual factor for significantly intense reflections | 0.0687 |
| Weighted residual factors for significantly intense reflections | 0.1607 |
| Weighted residual factors for all reflections included in the refinement | 0.2022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230168.cif |
| 206444 | 2018-02-15 | cif/ Adding structures of 7230168, 7230169, 7230170, 7230171, 7230172, 7230173 via cif-deposit CGI script. |
7230168.cif |
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Users of the data should acknowledge the original authors of the
structural data.