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Information card for entry 4346693
Preview
| Coordinates | 4346693.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Py3trenCoCuACN |
|---|---|
| Formula | C29 H36 Co Cu N11 |
| Calculated formula | C29 H36 Co Cu N11 |
| SMILES | [Co]1234[Cu]56([n]7c(N2CC[N]1(CCN3c1[n]5cccc1)CCN4c1[n]6cccc1)cccc7)[N]#CC.N#CC.N#CC.N#CC |
| Title of publication | Influence of Copper Oxidation State on the Bonding and Electronic Structure of Cobalt-Copper Complexes. |
| Authors of publication | Eisenhart, Reed J.; Carlson, Rebecca K.; Clouston, Laura J.; Young, Jr, Victor G; Chen, Yu-Sheng; Bill, Eckhard; Gagliardi, Laura; Lu, Connie C. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 23 |
| Pages of publication | 11330 - 11338 |
| a | 10.9862 ± 0.0003 Å |
| b | 29.3334 ± 0.0008 Å |
| c | 10.0177 ± 0.0003 Å |
| α | 90° |
| β | 109.553 ± 0.001° |
| γ | 90° |
| Cell volume | 3042.16 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.357 |
| Diffraction radiation wavelength | 0.41328 Å |
| Diffraction radiation type | synchrotron |
| 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. |
4346693.cif |
| 231927 | 2019-11-23 | cif/ Adding structures of 4346692, 4346693, 4346694 via cif-deposit CGI script. |
4346693.cif |
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Users of the data should acknowledge the original authors of the
structural data.