Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4074679
Preview
| Coordinates | 4074679.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C83 H65 Cl3 F8 O12 P4 Ru2 |
|---|---|
| Calculated formula | C83 H65 Cl3 F8 O12 P4 Ru2 |
| SMILES | [Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([OH2])(OC(=O)C(F)(F)C(F)(F)C(=O)O[Ru]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([OH2])(OC(=O)C(F)(F)C(F)(F)C(=O)O1)C#[O])C#[O].ClC(Cl)Cl |
| Title of publication | Dinuclear Ruthenium Complexes Bearing Dicarboxylate and Phosphine Ligands. Acceptorless Catalytic Dehydrogenation of 1-Phenylethanol |
| Authors of publication | van Buijtenen, Jeroen; Meuldijk, Jan; Vekemans, Jef A. J. M.; Hulshof, Lumbertus A.; Kooijman, Huub; Spek, Anthony L. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 4 |
| Pages of publication | 873 |
| a | 18.779 ± 0.002 Å |
| b | 29.478 ± 0.001 Å |
| c | 18.7773 ± 0.001 Å |
| α | 90° |
| β | 118.647 ± 0.01° |
| γ | 90° |
| Cell volume | 9122.1 ± 1.4 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0641 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.129 |
| Weighted residual factors for all reflections included in the refinement | 0.1358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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 |
|---|---|---|---|
| 189820 (current) | 2017-01-04 | cif/4/07/ (antanas@echidna.ibt.lt) Correcting the values of the _chemical_formula_sum data item in entries 4074679, 4074680. |
4074679.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4074679.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4074679.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074679.cif |
| 48650 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074679, 4074680, 4074681 via cif-deposit CGI script. |
4074679.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.