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Information card for entry 4075537
Preview
| Coordinates | 4075537.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | bis-(eta2-corannulene)-tetracarbonyl-bis(trifluoroacetato-O,O')-diruthenium(I,I) |
|---|---|
| Formula | C48 H20 F6 O8 Ru2 |
| Calculated formula | C48 H20 F6 O8 Ru2 |
| SMILES | [Ru]123([O]=C(O[Ru]42([O]=C(O1)C(F)(F)F)(C#[O])(C#[O])[cH]1[cH]4c2c4c5c(cc2)ccc2c5c5c(cc2)ccc1c45)C(F)(F)F)(C#[O])(C#[O])[cH]1[cH]3c2c3c4c(cc2)ccc2c4c4c(cc2)ccc1c34 |
| Title of publication | Corannulene: A Preference forexo-Metal Binding. X-ray Structural Characterization of [Ru2(O2CCF3)2(CO)4·(η2-C20H10)2] |
| Authors of publication | Petrukhina, Marina A.; Sevryugina, Yulia; Rogachev, Andrey Yu.; Jackson, Edward A.; Scott, Lawrence T. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 22 |
| Pages of publication | 5492 |
| a | 8.2756 ± 0.0005 Å |
| b | 15.8362 ± 0.0009 Å |
| c | 16.2107 ± 0.001 Å |
| α | 110.21 ± 0.001° |
| β | 92.539 ± 0.001° |
| γ | 103.155 ± 0.001° |
| Cell volume | 1923.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4075537.cif |
| 178644 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/55. |
4075537.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4075537.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075537.cif |
| 49300 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075537 via cif-deposit CGI script. |
4075537.cif |
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Users of the data should acknowledge the original authors of the
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