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Information card for entry 4119617
Preview
| Coordinates | 4119617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H35 Co N2 Na O6 |
|---|---|
| Calculated formula | C25 H35 Co N2 Na O6 |
| SMILES | [Na]1234[O]=C(C(C)(C)C)O[Co]5([n]6ccccc6c6[n]5cccc6)([O]2C(=[O]3)C(C)(C)C)[O]=C(C(C)(C)C)[O]1[Na]123[O]=C(C(C)(C)C)O[Co]5([n]6ccccc6c6[n]5cccc6)([O]2C(=[O]3)C(C)(C)C)[O]=C(C(C)(C)C)[O]14 |
| Title of publication | Enzyme-Like Catalysis via Ternary Complex Mechanism: Alkoxy-Bridged Dinuclear Cobalt Complex Mediates Chemoselective O-Esterification over N-Amidation |
| Authors of publication | Yukiko Hayashi; Stefano Santoro; Yuki Azuma; Fahmi Himo; Takashi Ohshima; Kazushi Mashima |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 6192 - 6199 |
| a | 14.077 ± 0.003 Å |
| b | 13.289 ± 0.003 Å |
| c | 15.271 ± 0.004 Å |
| α | 90° |
| β | 97.303 ± 0.009° |
| γ | 90° |
| Cell volume | 2833.6 ± 1.2 Å3 |
| Cell temperature | 113 K |
| Ambient diffraction temperature | 113 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.2479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119617.cif |
| 178967 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/96. |
4119617.cif |
| 103792 | 2014-03-07 | cif/ Adding structures of 4119617 via cif-deposit CGI script. |
4119617.cif |
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Users of the data should acknowledge the original authors of the
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