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Information card for entry 4072061
Preview
| Coordinates | 4072061.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H48 Fe N3 O2 |
|---|---|
| Calculated formula | C40 H48 Fe N3 O2 |
| SMILES | [Fe]123([O]=C(O1)c1ccccc1)[N](=C(C)c1[n]2c(ccc1)C(=[N]3c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | Carbon−Oxygen Bond Cleavage by Bis(imino)pyridine Iron Compounds: Catalyst Deactivation Pathways and Observation of Acyl C−O Bond Cleavage in Esters |
| Authors of publication | Trovitch, Ryan J.; Lobkovsky, Emil; Bouwkamp, Marco W.; Chirik, Paul J. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 23 |
| Pages of publication | 6264 |
| a | 11.8995 ± 0.0008 Å |
| b | 12.17 ± 0.0007 Å |
| c | 14.3484 ± 0.001 Å |
| α | 70.793 ± 0.003° |
| β | 89.882 ± 0.003° |
| γ | 65.349 ± 0.003° |
| Cell volume | 1761.1 ± 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 | 0.0773 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178609 (current) | 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 4/07/20. |
4072061.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072061.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072061.cif |
| 44204 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072061 via cif-deposit CGI script. |
4072061.cif |
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Users of the data should acknowledge the original authors of the
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