Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4106226
Preview
| Coordinates | 4106226.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C113 H81 Cl3 Co2 N8 O4 |
|---|---|
| Calculated formula | C113 H81 Cl3 Co2 N8 O4 |
| SMILES | [Co]123([n]4c5C(=c6n3c(=C(c3[n]2c(=C(c2n1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)/C(=C/[C@@H]([C@@H](c1ccccc1)/C=C([Co]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)\C(=O)OCC)c1ccccc1)C(=O)OCC.C(Cl)(Cl)Cl |
| Title of publication | Experimental Evidence for Cobalt(III)-Carbene Radicals: Key Intermediates in Cobalt(II)-Based Metalloradical Cyclopropanation |
| Authors of publication | Hongjian Lu; Wojciech I. Dzik; Xue Xu; Lukasz Wojtas; Bas de Bruin; X. Peter Zhang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 8518 - 8521 |
| a | 18.3531 ± 0.0004 Å |
| b | 18.8032 ± 0.0004 Å |
| c | 26.5436 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9160.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0929 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178808 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/62. |
4106226.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106226.cif |
| 53024 | 2012-04-17 | cif/ Adding structures of 4106226 via cif-deposit CGI script. |
4106226.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.