Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4082919
Preview
| Coordinates | 4082919.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H44 F2 O4 P2 Ru |
|---|---|
| Calculated formula | C58 H44 F2 O4 P2 Ru |
| 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 | 18.4523 ± 0.0006 Å |
| b | 16.6112 ± 0.0007 Å |
| c | 15.329 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4698.6 ± 0.3 Å3 |
| Cell temperature | 109.9 ± 0.4 K |
| Ambient diffraction temperature | 109.9 ± 0.4 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0695 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178718 (current) | 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. |
4082919.cif |
| 109884 | 2014-04-17 | cif/ Updating files of 4082919 Original log message: Adding full bibliography for 4082919.cif. |
4082919.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. |
4082919.cif |
| 109755 | 2014-04-17 | cif/ Updating files of 4082919 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-28993/cifs/4082919.cif. |
4082919.cif |
| 108697 | 2014-04-02 | cif/ Adding structures of 4082915, 4082916, 4082917, 4082918, 4082919 via cif-deposit CGI script. |
4082919.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.