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Information card for entry 4347794
Preview
| Coordinates | 4347794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H45 N6 O Re |
|---|---|
| Calculated formula | C45 H45 N6 O Re |
| SMILES | [Re]1234([n]5ccccc5c5cccc([n]15)c1cccc[n]21)[n]1ccccc1c1cccc([n]31)c1cccc[n]41.[O-]c1c(cc(cc1C(C)(C)C)C)C(C)(C)C |
| Title of publication | Structural and Spectroscopic Characterization of Rhenium Complexes Containing Neutral, Monoanionic, and Dianionic Ligands of 2,2'-Bipyridines and 2,2':6,2″-Terpyridines: An Experimental and Density Functional Theory (DFT)-Computational Study. |
| Authors of publication | Wang, Mei; Weyhermüller, Thomas; Bill, Eckhard; Ye, Shengfa; Wieghardt, Karl |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 10 |
| Pages of publication | 5019 - 5036 |
| a | 9.3239 ± 0.0009 Å |
| b | 15.0576 ± 0.0015 Å |
| c | 15.723 ± 0.002 Å |
| α | 84.263 ± 0.002° |
| β | 80.615 ± 0.002° |
| γ | 73.73 ± 0.002° |
| Cell volume | 2087.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0287 |
| Residual factor for significantly intense reflections | 0.0242 |
| Weighted residual factors for significantly intense reflections | 0.0581 |
| Weighted residual factors for all reflections included in the refinement | 0.0604 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
4347794.cif |
| 232503 | 2019-11-23 | cif/ Adding structures of 4347790, 4347791, 4347792, 4347793, 4347794, 4347795, 4347796, 4347797 via cif-deposit CGI script. |
4347794.cif |
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Users of the data should acknowledge the original authors of the
structural data.