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Information card for entry 4335077
Preview
| Coordinates | 4335077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | {Hydrotris(pyrazolyl)borate-κ^3^ <i>N</i>,<i>N</i>',<i>N</i>''}- {1-(4-trifluoromethylphenyl)-2-(1-methyl-1H-imidazol-2-yl)-3-pyridyl-prop-1- ylidene-2-carboxylic acid methyl ester-κ^3^ <i>C</i>,<i>N</i>,<i>N</i>'} -ruthenium(II) <i>tetrakis</i>{3,5-<i>bis</i>(trifluoromethyl)phenyl}borate |
|---|---|
| Formula | C62 H40 B2 F27 N9 O2 Ru |
| Calculated formula | C62 H40 B2 F27 N9 O2 Ru |
| SMILES | [Ru]1234([n]5n(ccc5)[BH](n5[n]1ccc5)n1[n]2ccc1)[n]1c(n(cc1)C)C(Cc1[n]3cccc1)(C(=O)OC)C=4c1ccc(cc1)C(F)(F)F.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 | Functionalized N-Heterocyclic Carbene Nonspectator Ligands upon Internal Alkyne Activation Reactions |
| Authors of publication | Francys E. Fernández; María del Carmen Puerta; Pedro Valerga |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 6502 - 6509 |
| a | 16.955 ± 0.003 Å |
| b | 20.205 ± 0.004 Å |
| c | 37.714 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 12920 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0904 |
| Residual factor for significantly intense reflections | 0.0797 |
| Weighted residual factors for significantly intense reflections | 0.1355 |
| Weighted residual factors for all reflections included in the refinement | 0.1406 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| 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 |
|---|---|---|---|
| 179453 (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 4/33/50. |
4335077.cif |
| 100981 | 2014-02-10 | cif/ Adding structures of 4335077 via cif-deposit CGI script. |
4335077.cif |
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Users of the data should acknowledge the original authors of the
structural data.