Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4081563
Preview
| Coordinates | 4081563.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H89 Cu Fe N7 O6 |
|---|---|
| Calculated formula | C52 H89 Cu Fe N7 O6 |
| SMILES | [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)N1C(=O)C(=O)O[Cu]31N2C(=O)C(=O)O3.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(#N)C.C(#N)C.C(#N)C |
| Title of publication | Redox-Active Ferrocene as a Tuning Functionality for Magnetic Superexchange Interactions of Bis(oxamato) Type Complexes |
| Authors of publication | Abdulmalic, Mohammad A.; Aliabadi, Azar; Petr, Andreas Kurt; Krupskaya, Yulia; Kataev, Vladislav; Büchner, Bernd; Hahn, Torsten; Kortus, Jens; Yéche, Nicolas; Klauss, Hans-Henning; Rüffer, Tobias |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 20 |
| Pages of publication | 5988 |
| a | 12.8128 ± 0.0006 Å |
| b | 13.9058 ± 0.0006 Å |
| c | 17.1466 ± 0.0007 Å |
| α | 66.168 ± 0.004° |
| β | 80.467 ± 0.004° |
| γ | 80.16 ± 0.004° |
| Cell volume | 2737.6 ± 0.2 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0786 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.851 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178704 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/15. |
4081563.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4081563.cif |
| 89758 | 2013-11-10 | cif/ Adding structures of 4081561, 4081562, 4081563, 4081564, 4081565, 4081566, 4081567 via cif-deposit CGI script. |
4081563.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.