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Information card for entry 4064694
Preview
| Coordinates | 4064694.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | {hydrogen-tris(pyrazolyl)borato-κ^3^-N,N',N''}-{2-(diisopropyl-phosphanyl- mercapto)-pyridine-κ^2^-P,N}-{(2-phenyl-2-methylcarbonyl)-ethenylidene}- ruthenium(II) tetrakis{3,5-bis(trifluoromethyl)phenyl}borate |
|---|---|
| Formula | C62 H48 B2 F24 N7 O P Ru S |
| Calculated formula | C62 H48 B2 F24 N7 O P Ru S |
| SMILES | [Ru]123([P](Sc4[n]3cccc4)(C(C)C)C(C)C)([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)=C=C(C(=O)C)c1ccccc1.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 | Internal Alkyne Isomerization to Vinylidene versus Stable π-Alkyne: Theoretical and Experimental Study on the Divergence of Analogous Cp*Ru and TpRu Systems |
| Authors of publication | Singh, Vinay K.; Bustelo, Emilio; de los Ríos, Isaac; Macías-Arce, Ignacio; Puerta, M. Carmen; Valerga, Pedro; Ortuño, Manuel Ángel; Ujaque, Gregori; Lledós, Agustí |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 15 |
| Pages of publication | 4014 |
| a | 11.765 ± 0.002 Å |
| b | 16.274 ± 0.003 Å |
| c | 18.114 ± 0.004 Å |
| α | 87.45 ± 0.03° |
| β | 71.52 ± 0.03° |
| γ | 79.53 ± 0.03° |
| Cell volume | 3234.2 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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 |
|---|---|---|---|
| 194597 (current) | 2017-03-29 | cif/4/ (antanas@echidna.ibt.lt) Replacing the "\K" substring with the "\k" substring in the values of the _chemical_name_common and _chemical_name_systematic data items in entries 4063887, 4063888, 4063889, 4063890, 4063891, 4063892, 4063893, 4064692, 4064693, 4064694, 4065699, 4304592, 4307205, 4317613, 4333324, 4333326. |
4064694.cif |
| 178540 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/46. |
4064694.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064694.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064694.cif |
| 33005 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064692, 4064693, 4064694, 4064695 via cif-deposit CGI script. |
4064694.cif |
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