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Information card for entry 4334441
Preview
| Coordinates | 4334441.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H56 N12 Na O13 P Ru S |
|---|---|
| Calculated formula | C50 H56 N12 Na O13 P Ru S |
| SMILES | C12(n3ccc[n]3[Ru]([n]3cccn13)([n]1cccn21)(n1nc(c(C(=O)OCC)n1)C(=O)OCC)(n1nc(C(=O)OCC)c(C(=O)OCC)n1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)S(=O)(=O)[O-].CC(=O)C.CC(=O)C.[Na+] |
| Title of publication | 1,3-Dipolar Cycloadditions of Ruthenium(II) Azido Complexes with Alkynes and Nitriles |
| Authors of publication | Sara Miguel-Fernández; Sara Martínez de Salinas; Josefina Díez; M. Pilar Gamasa; Elena Lastra |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 4293 - 4302 |
| a | 13.3422 ± 0.0003 Å |
| b | 14.4554 ± 0.0003 Å |
| c | 14.7576 ± 0.0003 Å |
| α | 97.852 ± 0.002° |
| β | 94.281 ± 0.002° |
| γ | 98.419 ± 0.002° |
| Cell volume | 2776.14 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4334441.cif |
| 179447 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/44. |
4334441.cif |
| 100268 | 2014-02-04 | cif/ Adding structures of 4334441 via cif-deposit CGI script. |
4334441.cif |
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Users of the data should acknowledge the original authors of the
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