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Information card for entry 4072062
Preview
| Coordinates | 4072062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H48 Fe N3 O |
|---|---|
| Calculated formula | C36 H48 Fe N3 O |
| SMILES | [Fe]12(OCC=C)[N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(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 | 8.3464 ± 0.0017 Å |
| b | 18.493 ± 0.004 Å |
| c | 21.547 ± 0.004 Å |
| α | 90° |
| β | 92.38 ± 0.03° |
| γ | 90° |
| Cell volume | 3322.9 ± 1.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1176 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.817 |
| 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. |
4072062.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072062.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072062.cif |
| 44205 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072062 via cif-deposit CGI script. |
4072062.cif |
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Users of the data should acknowledge the original authors of the
structural data.