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Information card for entry 4334469
Preview
| Coordinates | 4334469.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (η^2^ ethylene)-{κ^2^ <i>C</i>,<i>N</i>-3-isopropyl-1-(pyrid-2-ylmethyl)- 2,3-dihydro-imidazole-2-ylidene}-{κ^3^ <i>N</i>,<i>N</i>',<i>N</i>''- <i>tris</i>(pirazolyl)borate}- ruthenium(II) <i>tetrakis</i>{3,5-<i>bis</i>(trifluoromethyl)phenyl}borate |
|---|---|
| Formula | C55 H41 B2 F24 N9 Ru |
| Calculated formula | C55 H41 B2 F24 N9 Ru |
| SMILES | [Ru]1234([n]5n(ccc5)[BH](n5[n]1ccc5)n1[n]2ccc1)([n]1c(CN2C=4N(C=C2)C(C)C)cccc1)[CH2]=[CH2]3.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Title of publication | Picolyl-NHC Hydrotris(pyrazolyl)borate Ruthenium(II) Complexes: Synthesis, Characterization, and Reactivity with Small Molecules |
| Authors of publication | Francys E. Fernández; M. Carmen Puerta; Pedro Valerga |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 4396 - 4410 |
| a | 12.5844 ± 0.0018 Å |
| b | 12.5844 ± 0.0018 Å |
| c | 31.621 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4336.8 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 145 |
| Hermann-Mauguin space group symbol | P 32 |
| Hall space group symbol | P 32 |
| Residual factor for all reflections | 0.0383 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179447 (current) | 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. |
4334469.cif |
| 100296 | 2014-02-04 | cif/ Adding structures of 4334469 via cif-deposit CGI script. |
4334469.cif |
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Users of the data should acknowledge the original authors of the
structural data.