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Information card for entry 2242242
Preview
| Coordinates | 2242242.cif |
|---|---|
| Structure factors | 2242242.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [2-({2-[(2-Aminobenzylidene)amino]benzylidene}amino)-4-chlorophenolate]nickel(II) |
|---|---|
| Formula | C20 H14 Cl N3 Ni O |
| Calculated formula | C20 H14 Cl N3 Ni O |
| SMILES | [Ni]123[N](c4c(O1)ccc(Cl)c4)=Cc1ccccc1[N]2=Cc1ccccc1N3 |
| Title of publication | Crystal structure of [2-({2-[(2-azanidylbenzylidene)amino]benzylidene}amino)-4-chlorophenolato]nickel(II) |
| Authors of publication | Kobayashi, Fumiya; Koga, Atsushi; Ohtani, Ryo; Hayami, Shinya; Nakamura, Masaaki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 637 - 639 |
| a | 7.551 ± 0.0004 Å |
| b | 17.8689 ± 0.0009 Å |
| c | 12.6834 ± 0.0006 Å |
| α | 90° |
| β | 109.95 ± 0.0014° |
| γ | 90° |
| Cell volume | 1608.65 ± 0.14 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.048 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71075 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. |
2242242.cif 2242242.hkl |
| 199203 | 2017-07-25 | cif/ hkl/ Adding structures of 2242242 via cif-deposit CGI script. |
2242242.cif 2242242.hkl |
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Users of the data should acknowledge the original authors of the
structural data.