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Information card for entry 4086060
Preview
| Coordinates | 4086060.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H80 Fe4 N6 O2 |
|---|---|
| Calculated formula | C80 H80 Fe4 N6 O2 |
| SMILES | [cH]12[cH]3[cH]4[Fe]567813(C(=O)[Fe]139%107(=[C]=5N(C)c5c(cccc5C)C)(=C(N(C\6=N\c5c(C)cccc5C)c5c(cccc5C)C)C#CC5N(/C(=N/c6c(cccc6C)C)[Fe]67%11%12%13%14([cH]%15[cH]6[cH]7[cH]%11[cH]%12%15)C(=O)[Fe]67%11%12=5%14([cH]5[cH]6[cH]7[cH]%11[cH]%125)=[C]=%13N(C)c5c(cccc5C)C)c5c(cccc5C)C)[cH]5[cH]1[cH]3[cH]9[cH]%105)[cH]4[cH]28 |
| Title of publication | C‒N Coupling of Isocyanide Ligands Promoted by Acetylide Addition to Diiron Aminocarbyne Complexes |
| Authors of publication | Marchetti, Fabio; Zacchini, Stefano; Zanotti, Valerio |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 14 |
| Pages of publication | 3658 |
| a | 22.661 ± 0.005 Å |
| b | 12.612 ± 0.003 Å |
| c | 23.523 ± 0.005 Å |
| α | 90° |
| β | 95.04 ± 0.03° |
| γ | 90° |
| Cell volume | 6697 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.085 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1231 |
| Weighted residual factors for all reflections included in the refinement | 0.1392 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| 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. |
4086060.cif |
| 152900 | 2015-08-05 | cif/ Updating files of 4086059, 4086060 Original log message: Adding full bibliography for 4086059--4086060.cif. |
4086060.cif |
| 144166 | 2015-07-11 | cif/ Adding structures of 4086059, 4086060 via cif-deposit CGI script. |
4086060.cif |
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Users of the data should acknowledge the original authors of the
structural data.