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Information card for entry 4127260
Preview
| Coordinates | 4127260.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C86 H79 Co N6 |
|---|---|
| Calculated formula | C86 H79 Co N6 |
| SMILES | [Co]12([n]3c(=C(c4n1c(cc4)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)ccc3c1c(c3ccccc3)cc(cc1c1ccccc1)c1ccccc1)N(N=NN2C12CC3CC(C1)CC(C2)C3)C12CC3CC(C2)CC(C1)C3 |
| Title of publication | Catalytic C-H Amination Mediated by Dipyrrin Cobalt Imidos. |
| Authors of publication | Baek, Yunjung; Betley, Theodore A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 19 |
| Pages of publication | 7797 - 7806 |
| a | 47.858 ± 0.01 Å |
| b | 18.405 ± 0.004 Å |
| c | 18.553 ± 0.004 Å |
| α | 90° |
| β | 103.82 ± 0.03° |
| γ | 90° |
| Cell volume | 15869 ± 6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0638 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4127260.cif |
| 223202 | 2019-11-04 | cif/ Updating files of 4127253, 4127254, 4127255, 4127256, 4127257, 4127258, 4127259, 4127260 Original log message: Adding full bibliography for 4127253--4127260.cif. |
4127260.cif |
| 215100 | 2019-05-13 | cif/ Adding structures of 4127253, 4127254, 4127255, 4127256, 4127257, 4127258, 4127259, 4127260 via cif-deposit CGI script. |
4127260.cif |
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Users of the data should acknowledge the original authors of the
structural data.