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Information card for entry 1559431
Preview
| Coordinates | 1559431.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H15 N3 Ni O3 |
|---|---|
| Calculated formula | C20 H15 N3 Ni O3 |
| SMILES | [Ni]12(N(=O)=O)OC3=C(C=[N]1c1c4[n]2cccc4ccc1)CCc1ccccc31 |
| Title of publication | Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials |
| Authors of publication | Kutniewska, Sylwia E.; Krówczyński, Adam; Kamiński, Radosław; Jarzembska, Katarzyna N.; Pillet, Sébastien; Wenger, Emmanuel; Schaniel, Dominik |
| Journal of publication | IUCrJ |
| Year of publication | 2020 |
| Journal volume | 7 |
| Journal issue | 6 |
| a | 14.893 ± 0.0006 Å |
| b | 14.893 ± 0.0006 Å |
| c | 29.829 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6616.1 ± 0.5 Å3 |
| Cell temperature | 240 K |
| Ambient diffraction temperature | 240 K |
| Number of distinct elements | 5 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0992 |
| Residual factor for significantly intense reflections | 0.0934 |
| Weighted residual factors for significantly intense reflections | 0.2251 |
| Weighted residual factors for all reflections included in the refinement | 0.2272 |
| Goodness-of-fit parameter for significantly intense reflections | 4.76 |
| Goodness-of-fit parameter for all reflections included in the refinement | 4.4 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559431.cif |
| 258644 | 2020-10-30 | cif/ Adding structures of 1559421, 1559422, 1559423, 1559424, 1559425, 1559426, 1559427, 1559428, 1559429, 1559430, 1559431, 1559432 via cif-deposit CGI script. |
1559431.cif |
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Users of the data should acknowledge the original authors of the
structural data.