Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7222387
Preview
| Coordinates | 7222387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H35 F12 Fe N9 O3 P2 |
|---|---|
| Calculated formula | C41 H35 F12 Fe N9 O3 P2 |
| SMILES | [Fe]12([n]3c(N4C=1N(C=C4)CN1C=2N(C=C1)c1ncccc1)cccc3)(C#[N]c1ccc(OC)cc1)(C#[N]c1ccc(OC)cc1)C#[N]c1ccc(OC)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Isocyanide Substitution Reactions at the Trans Labile Sites of an Iron(II) N-Heterocyclic Carbene Complex |
| Authors of publication | Haslinger, Stefan; Lindhorst, Anja Cosima; Kück, Jens Wilhelm; Cokoja, Mirza; Pöthig, Alexander; Kühn, Fritz Elmar |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 8.0891 ± 0.0001 Å |
| b | 21.862 ± 0.0003 Å |
| c | 24.941 ± 0.0003 Å |
| α | 90° |
| β | 96.721 ± 0.001° |
| γ | 90° |
| Cell volume | 4380.35 ± 0.1 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 7 |
| 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 | 0.0426 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| 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. |
7222387.cif |
| 171425 | 2015-12-10 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with empty values from multiple entries. |
7222387.cif |
| 159090 | 2015-10-01 | cif/ Adding structures of 7222383, 7222384, 7222385, 7222386, 7222387 via cif-deposit CGI script. |
7222387.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.