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Information card for entry 4064695
Preview
| Coordinates | 4064695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | {κ^2^ N,P-2-[(Diisopropylphosphanyl)-methyl]-pyridine}- {κ^3^ N,N',N''-hydro-tris(pyrazolyl)borate}-(2-phenyl-2-O-methylcarboxy- ethylidene)-ruthenium (II) tetrakis{3,5-bis(trifluoromethyl)phenyl}borate |
|---|---|
| Formula | C63 H50 B2 F24 N7 O2 P Ru |
| Calculated formula | C63 H50 B2 F24 N7 O2 P Ru |
| 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 | 12.484 ± 0.003 Å |
| b | 13.946 ± 0.003 Å |
| c | 20.184 ± 0.004 Å |
| α | 74.11 ± 0.03° |
| β | 77.51 ± 0.03° |
| γ | 85.73 ± 0.03° |
| Cell volume | 3299.4 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178540 (current) | 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. |
4064695.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064695.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064695.cif |
| 33005 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064692, 4064693, 4064694, 4064695 via cif-deposit CGI script. |
4064695.cif |
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