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Information card for entry 4082916
Preview
| Coordinates | 4082916.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H38 F2 O4 P2 Ru |
|---|---|
| Calculated formula | C50 H38 F2 O4 P2 Ru |
| SMILES | C1(c2ccc(cc2)F)=[O][Ru]2(O=C(c3ccc(cc3)F)O2)(O1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Computational Discovery of Stable Transition-Metal Vinylidene Complexes |
| Authors of publication | Pickup, Oliver J. S.; Khazal, Iman; Smith, Elizabeth J.; Whitwood, Adrian C.; Lynam, Jason M.; Bolaky, Keshan; King, Timothy C.; Rawe, Benjamin W.; Fey, Natalie |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 7 |
| Pages of publication | 1751 |
| a | 10.9788 ± 0.0007 Å |
| b | 12.8555 ± 0.0011 Å |
| c | 16.3875 ± 0.001 Å |
| α | 81.267 ± 0.006° |
| β | 72.065 ± 0.005° |
| γ | 67.84 ± 0.007° |
| Cell volume | 2036.3 ± 0.3 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.034 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.0688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4082916.cif |
| 178718 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/29. |
4082916.cif |
| 109881 | 2014-04-17 | cif/ Updating files of 4082916 Original log message: Adding full bibliography for 4082916.cif. |
4082916.cif |
| 109780 | 2014-04-17 | cif/ (saulius@koala.ibt.lt) Restoring in bulk the COD CIFs that had their bibliographies update recently: svn merge -r109779:109651 . The problem was that: a) the COD deposition pipeline incorrectly folded some text fields; b) it removed last page number from some CIFs that had it before. An attempt to updated bibliographies will be repeated with corrected scripts. |
4082916.cif |
| 109752 | 2014-04-17 | cif/ Updating files of 4082916 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-28993/cifs/4082916.cif. |
4082916.cif |
| 108697 | 2014-04-02 | cif/ Adding structures of 4082915, 4082916, 4082917, 4082918, 4082919 via cif-deposit CGI script. |
4082916.cif |
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Users of the data should acknowledge the original authors of the
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