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Information card for entry 1559880
Preview
| Coordinates | 1559880.cif |
|---|---|
| Structure factors | 1559880.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (nitrato)-bis[6-(pyrazin-2-yl)-1,3,5-triazine-2,4-diamine]-copper(ii) nitrate |
|---|---|
| Formula | C14 H14 Cu N16 O6 |
| Calculated formula | C14 H14 Cu N16 O6 |
| SMILES | [Cu]12(ON(=O)=O)([n]3ccncc3c3[n]1c(nc(n3)N)N)[n]1ccncc1c1[n]2c(nc(n1)N)N.O=N(=O)[O-] |
| Title of publication | Synthesis, crystal structure, characterization of pyrazine diaminotriazine based complexes and their systematic comparative study with pyridyl diaminotriazine based complexes for light-driven hydrogen production |
| Authors of publication | Rajak, Sanil; Schott, Olivier; Kaur, Prabhjyot; Maris, Thierry; Hanan, Gary S.; Duong, Adam |
| Journal of publication | Polyhedron |
| Year of publication | 2020 |
| Journal volume | 180 |
| Pages of publication | 114412 |
| a | 8.355 ± 0.0004 Å |
| b | 10.408 ± 0.0005 Å |
| c | 12.2948 ± 0.0005 Å |
| α | 93.12 ± 0.002° |
| β | 96.497 ± 0.002° |
| γ | 97.972 ± 0.002° |
| Cell volume | 1049.33 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1645 |
| Weighted residual factors for all reflections included in the refinement | 0.1677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
1559880.cif 1559880.hkl |
| 260190 | 2020-12-29 | cif/ hkl/ Adding structures of 1559880 via cif-deposit CGI script. |
1559880.cif 1559880.hkl |
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Users of the data should acknowledge the original authors of the
structural data.