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Information card for entry 4085923
Preview
| Coordinates | 4085923.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H63 Br2 Fe N3 |
|---|---|
| Calculated formula | C53 H63 Br2 Fe N3 |
| SMILES | Br[Fe]1(Br)[N](=C(c2ccccc2)N1C1c2c(C=Cc3ccccc13)cccc2)C1c2c(C=Cc3ccccc13)cccc2.C(CC)C[N+](CCCC)(CCCC)CCCC |
| Title of publication | Mono- and Dinuclear Neutral and Cationic Iron(II) Compounds Supported by an Amidinato-diolefin Ligand: Characterization and Catalytic Application |
| Authors of publication | Lichtenberg, Crispin; Adelhardt, Mario; Wörle, Michael; Büttner, Torsten; Meyer, Karsten; Grützmacher, Hansjörg |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 12 |
| Pages of publication | 3079 |
| a | 40.243 ± 0.0012 Å |
| b | 15.3735 ± 0.0004 Å |
| c | 17.0453 ± 0.0005 Å |
| α | 90° |
| β | 113.968 ± 0.004° |
| γ | 90° |
| Cell volume | 9636.2 ± 0.6 Å3 |
| Cell temperature | 101.9 ± 0.4 K |
| Ambient diffraction temperature | 101.9 ± 0.4 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0735 |
| Weighted residual factors for all reflections included in the refinement | 0.0776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4085923.cif |
| 141379 | 2015-07-09 | cif/ Updating files of 4085916, 4085917, 4085918, 4085919, 4085920, 4085921, 4085922, 4085923, 4085924, 4085925, 4085926 Original log message: Adding full bibliography for 4085916--4085926.cif. |
4085923.cif |
| 137762 | 2015-06-04 | cif/ Adding structures of 4085916, 4085917, 4085918, 4085919, 4085920, 4085921, 4085922, 4085923, 4085924, 4085925, 4085926 via cif-deposit CGI script. |
4085923.cif |
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Users of the data should acknowledge the original authors of the
structural data.