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Information card for entry 4123823
Preview
| Coordinates | 4123823.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H47 Co N5 |
|---|---|
| Calculated formula | C35 H47 Co N5 |
| SMILES | C(C1c2cccc3C(CC)=[N](c4c(cccc4C(C)C)C(C)C)[Co]([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)[N]#N)C |
| 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 | 11.7099 ± 0.0002 Å |
| b | 13.5494 ± 0.0002 Å |
| c | 21.0167 ± 0.0004 Å |
| α | 90° |
| β | 106.02 ± 0.001° |
| γ | 90° |
| Cell volume | 3205.06 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0308 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0748 |
| Weighted residual factors for all reflections included in the refinement | 0.0762 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
4123823.cif |
| 141357 | 2015-07-09 | cif/ Updating files of 4123821, 4123822, 4123823, 4123824, 4123825 Original log message: Adding full bibliography for 4123821--4123825.cif. |
4123823.cif |
| 139176 | 2015-06-14 | cif/ Adding structures of 4123821, 4123822, 4123823, 4123824, 4123825 via cif-deposit CGI script. |
4123823.cif |
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Users of the data should acknowledge the original authors of the
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