Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4081742
Preview
| Coordinates | 4081742.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H80 Co2 N4 |
|---|---|
| Calculated formula | C56 H80 Co2 N4 |
| SMILES | C1(C(C)=[N](c2c(C(C)C)cccc2C(C)C)[Co]234567[N]=1[c]18[c]9([cH]%10[cH]%11[cH]%12[c]1(C(C)C)[Co]189%10%11%12[N](=C(C(C)=[N]1c1c(cccc1C(C)C)C(C)C)C)[c]12[c]7([cH]6[cH]5[cH]4[c]31C(C)C)C(C)C)C(C)C)C |
| Title of publication | Synthesis and Characterization of Cobalt Complexes with Radical Anionic α-Diimine Ligands |
| Authors of publication | Yang, Xiao-Juan; Fan, Xiaohui; Zhao, Yanxia; Wang, Xuting; Liu, Bin; Su, Ji-Hu; Dong, Qingsong; Xu, Maolin; Wu, Biao |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 23 |
| Pages of publication | 6945 |
| a | 10.439 ± 0.002 Å |
| b | 10.879 ± 0.002 Å |
| c | 12.45 ± 0.002 Å |
| α | 72.678 ± 0.002° |
| β | 85.012 ± 0.002° |
| γ | 74.461 ± 0.002° |
| Cell volume | 1300.4 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0444 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4081742.cif |
| 178706 | 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 4/08/17. |
4081742.cif |
| 91748 | 2013-12-13 | cif/ Adding structures of 4081740, 4081741, 4081742 via cif-deposit CGI script. |
4081742.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.