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Information card for entry 4077542
Preview
| Coordinates | 4077542.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | bis(η^2^-ethene)(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)rhodium(I) |
|---|---|
| Formula | C9 H9 F6 O2 Rh |
| Calculated formula | C9 H9 F6 O2 Rh |
| SMILES | [CH2]1[Rh]23(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)([CH2]=1)[CH2]=[CH2]2 |
| Title of publication | X-ray Structures and DFT Calculations on Rhodium−Olefin Complexes: Comments on the103Rh NMR Shift−Stability Correlation |
| Authors of publication | Bühl, Michael; Håkansson, Mikael; Mahmoudkhani, Amir H.; Öhrström, Lars |
| Journal of publication | Organometallics |
| Year of publication | 2000 |
| Journal volume | 19 |
| Journal issue | 26 |
| Pages of publication | 5589 |
| a | 16.9179 ± 0.0003 Å |
| b | 8.2015 ± 0.00001 Å |
| c | 8.5513 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1186.51 ± 0.03 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0704 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
4077542.cif |
| 178664 | 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 4/07/75. |
4077542.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4077542.cif |
| 54618 | 2012-04-28 | cif/ Adding structures of 4077541, 4077542 via cif-deposit CGI script. |
4077542.cif |
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Users of the data should acknowledge the original authors of the
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