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Information card for entry 4105857
Preview
| Coordinates | 4105857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (ArDpme)FeCl(NC6H4tBu) |
|---|---|
| Chemical name | 5-mesityl-1,9-di(2,4,6-triphenylphenyl)dipyrromethenato iron(III) chloride 4-tert-butylphenylimido radical |
| Formula | C81 H74 Cl Fe N3 |
| Calculated formula | C81 H74 Cl Fe N3 |
| SMILES | [Fe]1(Cl)([n]2c(ccc2=C(c2n1c(cc2)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)=Nc1ccc(cc1)C(C)(C)C.CCCCC |
| Title of publication | Catalytic C-H Bond Amination from High-Spin Iron Imido Complexes |
| Authors of publication | Evan R. King; Elisabeth T. Hennessy; Theodore A. Betley |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 4917 - 4923 |
| a | 21.0117 ± 0.001 Å |
| b | 12.2392 ± 0.0006 Å |
| c | 25.0442 ± 0.0012 Å |
| α | 90° |
| β | 91.18 ± 0.001° |
| γ | 90° |
| Cell volume | 6439.2 ± 0.5 Å3 |
| Cell temperature | 99.86 K |
| Ambient diffraction temperature | 99.86 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 | 0.0645 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MOKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178804 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/58. |
4105857.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4105857.cif |
| 52632 | 2012-04-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4105857 via cif-deposit CGI script. |
4105857.cif |
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