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Information card for entry 4125876
Preview
| Coordinates | 4125876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Cu4(?3-OH)2(OAc)6(C5H11N)4] |
|---|---|
| Chemical name | dihydroxo-hexaacetato-tetrapiperidino-tetracopper(II) |
| Formula | C36 H70 Cu4 N6 O14 |
| Calculated formula | C36 H70 Cu4 N6 O14 |
| SMILES | C1C[NH](CCC1)[Cu]123[OH]4[Cu](OC(=O)C)([O]=C(O[Cu]54([NH]4CCCCC4)[O]=C(C)O[Cu]([NH]4CCCCC4)(OC(=O)C)([OH]35)[O]=C(O1)C)C)([NH]1CCCCC1)[O]=C(C)O2.C(#N)C.C(#N)C |
| Title of publication | Spectroscopic Studies of the Chan-Lam Amination: A Mechanism-Inspired Solution to Boronic Ester Reactivity. |
| Authors of publication | Vantourout, Julien C.; Miras, Haralampos N.; Isidro-Llobet, Albert; Sproules, Stephen; Watson, Allan J. B. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 13 |
| Pages of publication | 4769 - 4779 |
| a | 10.5862 ± 0.0004 Å |
| b | 15.0155 ± 0.0006 Å |
| c | 15.7337 ± 0.0006 Å |
| α | 90° |
| β | 109.653 ± 0.005° |
| γ | 90° |
| Cell volume | 2355.29 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
4125876.cif |
| 197433 | 2017-06-05 | cif/ Updating files of 4125875, 4125876 Original log message: Adding full bibliography for 4125875--4125876.cif. |
4125876.cif |
| 194527 | 2017-03-26 | cif/ Adding structures of 4125875, 4125876 via cif-deposit CGI script. |
4125876.cif |
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