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Information card for entry 4125875
Preview
| Coordinates | 4125875.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [C5H12N]2[Cu2(OAc)6] |
|---|---|
| Chemical name | Bis(piperidinium) hexaacetatodicopper(II) |
| Formula | C22 H42 Cu2 N2 O12 |
| Calculated formula | C22 H42 Cu2 N2 O12 |
| SMILES | C1(C)=[O][Cu]234(OC(=O)C)[O]=C(C)O[Cu]4(OC(=O)C)(O1)([O]=C(O3)C)[O]=C(O2)C.[NH2+]1CCCCC1.C1C[NH2+]CCC1 |
| 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 | 16.85 ± 0.01 Å |
| b | 9.878 ± 0.008 Å |
| c | 18.29 ± 0.011 Å |
| α | 90° |
| β | 105.79 ± 0.06° |
| γ | 90° |
| Cell volume | 2929 ± 4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0831 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
4125875.cif |
| 197433 | 2017-06-05 | cif/ Updating files of 4125875, 4125876 Original log message: Adding full bibliography for 4125875--4125876.cif. |
4125875.cif |
| 194527 | 2017-03-26 | cif/ Adding structures of 4125875, 4125876 via cif-deposit CGI script. |
4125875.cif |
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Users of the data should acknowledge the original authors of the
structural data.