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Information card for entry 2242163
Preview
| Coordinates | 2242163.cif |
|---|---|
| Structure factors | 2242163.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[2,6-bis(1-{[4-(dimethylamino)phenyl]imino-κ<i>N</i>}ethyl)pyridine-κ<i>N</i>]nickel dichloride–dichloromethane–water (1/2/2) |
|---|---|
| Formula | C52 H66 Cl6 N10 Ni O2 |
| Calculated formula | C52 H66 Cl6 N10 Ni O2 |
| SMILES | [Ni]1234([N](=C(C)c5[n]1c(ccc5)C(=[N]2c1ccc(N(C)C)cc1)C)c1ccc(N(C)C)cc1)[N](=C(C)c1[n]3c(ccc1)C(=[N]4c1ccc(N(C)C)cc1)C)c1ccc(N(C)C)cc1.[Cl-].[Cl-].C(Cl)Cl.C(Cl)Cl.O.O |
| Title of publication | Synthesis and crystal structure of a disubstituted nickel(II) bis[(dimethylaminophenylimino)ethyl]pyridine chloride complex |
| Authors of publication | Matthews, Morgan; Sendzik, Madison; Bruggeman, Adrienne; Kearns, Claire; Oliver, Allen G.; Babbini, Dominic C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1167 - 1171 |
| a | 13.2227 ± 0.0005 Å |
| b | 17.7311 ± 0.0006 Å |
| c | 24.0242 ± 0.0009 Å |
| α | 79.6276 ± 0.0012° |
| β | 81.2551 ± 0.0012° |
| γ | 89.3481 ± 0.0012° |
| Cell volume | 5475.4 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0717 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242163.cif 2242163.hkl |
| 199134 | 2017-07-25 | cif/ hkl/ Adding structures of 2242163 via cif-deposit CGI script. |
2242163.cif 2242163.hkl |
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