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Information card for entry 7011838
Preview
| Coordinates | 7011838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H51 Cl2 P Ru |
|---|---|
| Calculated formula | C42 H51 Cl2 P Ru |
| SMILES | [Ru]12345(Cl)(Cl)([P](c6ccccc6)(c6ccccc6)c6ccccc6)[c]6([c]1([c]2([c]3([c]4([c]56CC)CC)CC)CC)CC)CC.c1ccccc1 |
| Title of publication | Synthesis, structures and dynamic NMR spectra of ??6-hexaethylbenzene complexes of ruthenium(0) and ruthenium(ii) |
| Authors of publication | Baldwin, Richard; Bennett, Martin A.; Hockless, David C. R.; Pertici, Paolo; Verrazzani, Alessandra; Uccello Barretta, Gloria; Marchetti, Fabio; Salvadori, Piero |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2002 |
| Journal issue | 23 |
| Pages of publication | 4488 |
| a | 9.358 ± 0.002 Å |
| b | 19.226 ± 0.001 Å |
| c | 20.478 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3684.3 ± 0.9 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0307 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for all reflections | 0.0282 |
| Weighted residual factors for all reflections included in the refinement | 0.0274 |
| Goodness-of-fit parameter for all reflections | 1.448 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.473 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7011838.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7011838.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011838.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011838.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011838.cif |
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Users of the data should acknowledge the original authors of the
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