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Information card for entry 4123824
Preview
| Coordinates | 4123824.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H51 Co N5 |
|---|---|
| Calculated formula | C41 H51 Co N5 |
| SMILES | [Co]12([N](=C(c3[n]1c(C(=[N]2c1c(C2CCCC2)cccc1C1CCCC1)C)ccc3)C)c1c(C2CCCC2)cccc1C1CCCC1)[N]#N |
| 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 | 12.5215 ± 0.0003 Å |
| b | 13.1868 ± 0.0003 Å |
| c | 14.6751 ± 0.0003 Å |
| α | 88.51 ± 0.001° |
| β | 65.856 ± 0.001° |
| γ | 61.762 ± 0.001° |
| Cell volume | 1905.24 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0517 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1293 |
| Weighted residual factors for all reflections included in the refinement | 0.1314 |
| 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. |
4123824.cif |
| 176428 | 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. |
4123824.cif |
| 141357 | 2015-07-09 | cif/ Updating files of 4123821, 4123822, 4123823, 4123824, 4123825 Original log message: Adding full bibliography for 4123821--4123825.cif. |
4123824.cif |
| 139176 | 2015-06-14 | cif/ Adding structures of 4123821, 4123822, 4123823, 4123824, 4123825 via cif-deposit CGI script. |
4123824.cif |
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Users of the data should acknowledge the original authors of the
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