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Information card for entry 7045621
Preview
| Coordinates | 7045621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H30 Cl N5 Ni O3 |
|---|---|
| Calculated formula | C36 H30 Cl N5 Ni O3 |
| SMILES | [Ni]123(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)([OH2])[n]1c4ccccc4n(C)c1c1[n]2c(ccc1)c1[n]3c2c(n1C)cccc2.[Cl-] |
| 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 | 9.1764 ± 0.0004 Å |
| b | 13.0535 ± 0.0006 Å |
| c | 26.4288 ± 0.0009 Å |
| α | 90° |
| β | 98.049 ± 0.004° |
| γ | 90° |
| Cell volume | 3134.6 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| 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 | 0.093 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.1842 |
| Weighted residual factors for all reflections included in the refinement | 0.2238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
| 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. |
7045621.cif |
| 230043 | 2019-11-17 | cif/ Updating files of 7045620, 7045621 Original log message: Adding full bibliography for 7045620--7045621.cif. |
7045621.cif |
| 206410 | 2018-02-14 | cif/ Adding structures of 7045620, 7045621 via cif-deposit CGI script. |
7045621.cif |
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