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Information card for entry 2242902
Preview
| Coordinates | 2242902.cif |
|---|---|
| Structure factors | 2242902.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tris(μ~2~-2-methoxy-6-{[(2-sulfidoethyl)imino]methyl}phenolato)trinickel(II) dimethylformamide monosolvate |
|---|---|
| Formula | C33 H40 N4 Ni3 O7 S3 |
| Calculated formula | C33 H40 N4 Ni3 O7 S3 |
| SMILES | c12O[Ni]34[N](=Cc1cccc2OC)CC[S]3[Ni]12Oc3c(cccc3OC)C=[N]1CC[S]2[Ni]12Oc3c(cccc3OC)C=[N]1CC[S]42.N(C=O)(C)C |
| Title of publication | Tris(μ~2~-2-methoxy-6-{[(2-sulfidoethyl)imino]methyl}phenolato)trinickel(II) dimethylformamide monosolvate: crystal structure, spectroscopic characterization and antibacterial activity |
| Authors of publication | Rusanova, Julia A.; Kokozay, Vladimir N.; Pokas, Olena V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 615 - 618 |
| a | 20.396 ± 0.003 Å |
| b | 16.066 ± 0.003 Å |
| c | 21.738 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7123 ± 2 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.084 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| 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. |
2242902.cif 2242902.hkl |
| 214627 | 2019-04-13 | cif/ hkl/ Adding structures of 2242902 via cif-deposit CGI script. |
2242902.cif 2242902.hkl |
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Users of the data should acknowledge the original authors of the
structural data.