Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4105856
Preview
| Coordinates | 4105856.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ((ArDpme)FeCl(NC6H5))2 |
|---|---|
| Chemical name | bis(5-mesityl-1,9-di(2,4,6-triphenylphenyl)dipyrromethenato) diiron(III) dichloride mu-(N-imidocyclohexa-2,5-dien-1-yl)anilide |
| Formula | C168 H132 Cl2 Fe2 N6 |
| Calculated formula | C168 H132 Cl2 Fe2 N6 |
| SMILES | Cl[Fe]1(n2c(c3c(c4ccccc4)cc(cc3c3ccccc3)c3ccccc3)ccc2C(c2c(C)cc(cc2C)C)=c2[n]1c(cc2)c1c(c2ccccc2)cc(c2ccccc2)cc1c1ccccc1)N=C1C=CC(N([Fe]2(Cl)[n]3c(ccc3c3c(cc(c4ccccc4)cc3c3ccccc3)c3ccccc3)=C(c3c(cc(C)cc3C)C)c3n2c(c2c(c4ccccc4)cc(cc2c2ccccc2)c2ccccc2)cc3)c2ccccc2)C=C1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1 |
| 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 | 14.4691 ± 0.0012 Å |
| b | 21.4975 ± 0.0018 Å |
| c | 23.56 ± 0.002 Å |
| α | 94.342 ± 0.001° |
| β | 93.778 ± 0.001° |
| γ | 102.927 ± 0.001° |
| Cell volume | 7096.2 ± 1 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 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 | 0.1253 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.1449 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.878 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MOKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4105856.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4105856.cif |
| 52631 | 2012-04-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4105856 via cif-deposit CGI script. |
4105856.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.