Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123822
Preview
| Coordinates | 4123822.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H64 Co N4 O |
|---|---|
| Calculated formula | C50 H64 Co N4 O |
| SMILES | [Co]1234([n]5c6c(cc7c5C(=[N]1c1c(C(C)C)cccc1C(C)C)CCC7)CCC/C6=N\c1c(cccc1C(C)C)C(C)C)[CH2]=[CH]2CN(c1ccc(OC)cc1)C[CH]3=[CH2]4 |
| Title of publication | Cobalt-Catalyzed [2π + 2π] Cycloadditions of Alkenes: Scope, Mechanism, and Elucidation of Electronic Structure of Catalytic Intermediates. |
| Authors of publication | Schmidt, Valerie A.; Hoyt, Jordan M.; Margulieux, Grant W.; Chirik, Paul J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 24 |
| Pages of publication | 7903 - 7914 |
| a | 16.0184 ± 0.0007 Å |
| b | 19.8059 ± 0.0008 Å |
| c | 32.6528 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 10359.4 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0974 |
| Residual factor for significantly intense reflections | 0.0789 |
| Weighted residual factors for significantly intense reflections | 0.1916 |
| Weighted residual factors for all reflections included in the refinement | 0.2025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123822.cif |
| 141357 | 2015-07-09 | cif/ Updating files of 4123821, 4123822, 4123823, 4123824, 4123825 Original log message: Adding full bibliography for 4123821--4123825.cif. |
4123822.cif |
| 139176 | 2015-06-14 | cif/ Adding structures of 4123821, 4123822, 4123823, 4123824, 4123825 via cif-deposit CGI script. |
4123822.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.