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Information card for entry 4064608
Preview
| Coordinates | 4064608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C98 H79 F6 P5 Ru2 |
|---|---|
| Calculated formula | C98 H79 F6 P5 Ru2 |
| SMILES | [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C#Cc5ccc(cc5)C(c5ccccc5)=C=[Ru]5678([P](c9ccccc9)(c9ccccc9)c9ccccc9)([P](c9ccccc9)(c9ccccc9)c9ccccc9)[cH]9[cH]5[cH]6[cH]7[cH]89)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[cH]5[cH]1[cH]2[cH]3[cH]45.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Oxidative Dimerization of Arylalkynyl‒Ruthenium Complexes |
| Authors of publication | Bruce, Michael I.; Burgun, Alexandre; Gendron, Frédéric; Grelaud, Guillaume; Halet, Jean-François; Skelton, Brian W. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 10 |
| Pages of publication | 2861 |
| a | 16.8088 ± 0.0004 Å |
| b | 25.8165 ± 0.0009 Å |
| c | 19.2865 ± 0.0007 Å |
| α | 90° |
| β | 110.096 ± 0.003° |
| γ | 90° |
| Cell volume | 7859.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0932 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Weighted residual factors for all reflections included in the refinement | 0.1469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4064608.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064608.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064608.cif |
| 32966 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064608 via cif-deposit CGI script. |
4064608.cif |
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