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Information card for entry 7045620
Preview
| Coordinates | 7045620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H39 Cl N6 Ni O6 |
|---|---|
| Calculated formula | C34 H39 Cl N6 Ni O6 |
| SMILES | [Ni]123([O]=C(C=C(O1)C(C)(C)C)C(C)(C)C)([N]#CC)[n]1c4ccccc4n(C)c1c1[n]2c(ccc1)c1[n]3c2c(n1C)cccc2.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Nickel(ii) complexes of a 3N ligand as a model for diketone cleaving unusual nickel(ii)-dioxygenase enzymes. |
| Authors of publication | Ramasubramanian, Ramamoorthy; Anandababu, Karunanithi; Kumar, Mukesh; Mayilmurugan, Ramasamy |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 12 |
| Pages of publication | 4049 - 4053 |
| a | 9.5304 ± 0.0004 Å |
| b | 10.1589 ± 0.0004 Å |
| c | 19.4742 ± 0.0007 Å |
| α | 76.449 ± 0.003° |
| β | 88.375 ± 0.003° |
| γ | 76.193 ± 0.003° |
| Cell volume | 1779.25 ± 0.13 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0872 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1907 |
| Weighted residual factors for all reflections included in the refinement | 0.2156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7045620.cif |
| 230043 | 2019-11-17 | cif/ Updating files of 7045620, 7045621 Original log message: Adding full bibliography for 7045620--7045621.cif. |
7045620.cif |
| 206410 | 2018-02-14 | cif/ Adding structures of 7045620, 7045621 via cif-deposit CGI script. |
7045620.cif |
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