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Information card for entry 4346822
Preview
| Coordinates | 4346822.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [Cu3(m-methoxy-carboxylato)4(H2-triethanolamine)2] |
|---|---|
| Formula | C44 H56 Cu3 N2 O18 |
| Calculated formula | C44 H56 Cu3 N2 O18 |
| SMILES | [Cu]12([O]3[Cu]4([OH]CC[N]4(CCO)CC3)([O]=C(O1)c1cc(OC)ccc1)OC(=O)c1cc(OC)ccc1)[O]1[Cu]3([OH]CC[N]3(CC1)CCO)([O]=C(O2)c1cc(OC)ccc1)OC(=O)c1cc(OC)ccc1 |
| 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 | 8.4446 ± 0.0001 Å |
| b | 16.8601 ± 0.0002 Å |
| c | 16.9374 ± 0.0003 Å |
| α | 89.067 ± 0.0006° |
| β | 81.158 ± 0.0007° |
| γ | 82.668 ± 0.0006° |
| Cell volume | 2363.34 ± 0.06 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 | 0.071 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| 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. |
4346822.cif |
| 232003 | 2019-11-23 | cif/ Adding structures of 4346822 via cif-deposit CGI script. |
4346822.cif |
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Users of the data should acknowledge the original authors of the
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