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Information card for entry 7043338
Preview
| Coordinates | 7043338.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H42 Cu2 N2 O12 |
|---|---|
| Calculated formula | C26 H42 Cu2 N2 O12 |
| SMILES | C(=O)(c1ccccc1)O[Cu]123[O]4CC[N]5(CC[OH][Cu]45(OC(=O)c4ccccc4)[O]2CC[N]1(CC[OH]3)CCO)CCO.O.O |
| Title of publication | Amino alcohols and benzoates-Friends or foes? Tuning nuclearity of Cu(II) complexes, structures, magnetism, DFT and TD-DFT studies, and catecholase like activities |
| Authors of publication | Sama, Farasha; Dhara, Ashish Kumar; Akhtar, Muammad Nadeem; Chen, Yan-Cong; Tong, Mingliang; Shahid, M.; Ansari, Istikhar A.; Raizada, Mukul; Ahmad, Musheer; Siddiqi, Zafar A. |
| Journal of publication | Dalton Trans. |
| Year of publication | 2017 |
| a | 7.5702 ± 0.0005 Å |
| b | 26.9513 ± 0.0017 Å |
| c | 8.0232 ± 0.0005 Å |
| α | 90° |
| β | 111.061 ± 0.002° |
| γ | 90° |
| Cell volume | 1527.6 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7043338.cif |
| 197875 | 2017-06-16 | cif/ Adding structures of 7043333, 7043334, 7043335, 7043336, 7043337, 7043338, 7043339, 7043340, 7043341, 7043342, 7043343 via cif-deposit CGI script. |
7043338.cif |
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Users of the data should acknowledge the original authors of the
structural data.