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Information card for entry 2238656
Preview
| Coordinates | 2238656.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tris[4-(dimethylamino)pyridine][tris(pyrazol-1-yl)methane]ruthenium(II) bis(hexafluoridophosphate) diethyl ether monosolvate |
|---|---|
| Formula | C35 H50 F12 N12 O P2 Ru |
| Calculated formula | C35 H50 F12 N12 O P2 Ru |
| SMILES | c1cc(cc[n]1[Ru]12([n]3ccc(cc3)N(C)C)([n]3ccc(cc3)N(C)C)[n]3cccn3C(n3ccc[n]13)n1ccc[n]21)N(C)C.CCOCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Tris[4-(dimethylamino)pyridine][tris(pyrazol-1-yl)methane]ruthenium(II) bis(hexafluoridophosphate) diethyl ether monosolvate |
| Authors of publication | Coe, Benjamin J.; Raftery, James; Rusanova, Daniela |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 10 |
| Pages of publication | m549 - m550 |
| a | 12.1005 ± 0.0009 Å |
| b | 12.5711 ± 0.0009 Å |
| c | 15.7032 ± 0.0011 Å |
| α | 80.047 ± 0.001° |
| β | 75.377 ± 0.001° |
| γ | 71.449 ± 0.001° |
| Cell volume | 2180.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238656.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238656.cif |
| 89605 | 2013-11-06 | cif/ Adding structures of 2238656 via cif-deposit CGI script. |
2238656.cif |
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