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Information card for entry 7242151
Preview
| Coordinates | 7242151.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H26 Cl2 N6 Ni |
|---|---|
| Calculated formula | C44 H26 Cl2 N6 Ni |
| SMILES | c1c2ccccc2c2c3c(cc(c2)Cl)N2c4c5c(ccc[n]5[Ni]562([n]13)[n]1cc2ccccc2c2c1c(cc(c2)Cl)N5c1c2c(ccc[n]62)ccc1)ccc4 |
| Title of publication | Pseudo-octahedral nickel(ii) complexes of strongly absorbing benzannulated pincer-type amido ligands: ligand-based redox and non-Aufbau electronic behaviour |
| Authors of publication | Braun, Jason D.; Lozada, Issiah B.; Shepit, Michael; van Lierop, Johan; Herbert, David E. |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 3547 - 3555 |
| a | 20.2979 ± 0.0009 Å |
| b | 20.2979 ± 0.0009 Å |
| c | 39.0458 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 16087.1 ± 1.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0791 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242151.cif |
| 261082 | 2021-01-20 | cif/ Adding structures of 7242150, 7242151 via cif-deposit CGI script. |
7242151.cif |
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Users of the data should acknowledge the original authors of the
structural data.