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Information card for entry 4346820
Preview
| Coordinates | 4346820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | bis((mu2-2,2',2''-Nitrilotriethanol)-(mu2-furan-2-carboxylato)-(furan-2-carboxylato-O))-tri-copper(II) |
|---|---|
| Formula | C32 H40 Cu3 N2 O18 |
| Calculated formula | C32 H40 Cu3 N2 O18 |
| SMILES | C1(c2ccco2)=[O][Cu]2([O]3CC[N]4(CCO)CC[OH][Cu]34(O1)OC(=O)c1occc1)[O]1CC[N]3(CCO)CC[OH][Cu]13([O]=C(c1ccco1)O2)OC(=O)c1occc1 |
| Title of publication | Metal-Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined Structural, Magnetic, High-Field Electron Paramagnetic Resonance, and Theoretical Studies. |
| Authors of publication | Ozarowski, Andrew; Calzado, Carmen J.; Sharma, Raj Pal; Kumar, Santosh; Jezierska, Julia; Angeli, Celestino; Spizzo, Federico; Ferretti, Valeria |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 24 |
| Pages of publication | 11916 - 11934 |
| a | 8.579 ± 0.0002 Å |
| b | 9.4128 ± 0.0002 Å |
| c | 11.6658 ± 0.0003 Å |
| α | 97.114 ± 0.001° |
| β | 99.975 ± 0.001° |
| γ | 92.867 ± 0.001° |
| Cell volume | 918.19 ± 0.04 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 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 | 0.0526 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
4346820.cif |
| 232001 | 2019-11-23 | cif/ Adding structures of 4346820 via cif-deposit CGI script. |
4346820.cif |
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Users of the data should acknowledge the original authors of the
structural data.