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Information card for entry 4070163
Preview
| Coordinates | 4070163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H32 Cl3 F3 N2 O3 Ru S |
|---|---|
| Calculated formula | C29 H32 Cl3 F3 N2 O3 Ru S |
| SMILES | [Ru]123456(N(c7c(cccc7C)C)C(=CC(=[N]1c1c(cccc1C)C)C)C)[cH]1[cH]2[cH]3[cH]4[cH]5[cH]61.S(=O)(=O)([O-])C(F)(F)F.C(Cl)(Cl)Cl |
| Title of publication | Influence of Ion Pairing on Styrene Hydrogenation Using a Cationic η6-Arene β-Diketiminato−Ruthenium Complex |
| Authors of publication | Moreno, Aitor; Pregosin, Paul S.; Laurenczy, Gábor; Phillips, Andrew D.; Dyson, Paul J. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 22 |
| Pages of publication | 6432 |
| a | 11.6147 ± 0.0003 Å |
| b | 12.3562 ± 0.0005 Å |
| c | 12.6842 ± 0.0005 Å |
| α | 111.743 ± 0.004° |
| β | 95.986 ± 0.003° |
| γ | 105.286 ± 0.003° |
| Cell volume | 1589.06 ± 0.12 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4070163.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4070163.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4070163.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070163.cif |
| 40614 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4070163, 4070164, 4070165 via cif-deposit CGI script. |
4070163.cif |
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