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Information card for entry 4106681
Preview
| Coordinates | 4106681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H24 Cu2 N8 O8 |
|---|---|
| Calculated formula | C20 H24 Cu2 N8 O8 |
| SMILES | c1cccc(CN=N#N)[n]1[Cu]1234[O]=C(O[Cu]4([n]4ccccc4CN=N#N)([O]=C(O1)C)(OC(=[O]3)C)[O]=C(C)O2)C |
| Title of publication | Experimental Investigation on the Mechanism of Chelation-Assisted, Copper(II) Acetate-Accelerated Azide-Alkyne Cycloaddition |
| Authors of publication | Gui-Chao Kuang; Pampa M. Guha; Wendy S. Brotherton; J. Tyler Simmons; Lisa A. Stankee; Brian T. Nguyen; Ronald J. Clark; Lei Zhu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 13984 - 14001 |
| a | 8.1756 ± 0.0005 Å |
| b | 19.3065 ± 0.0013 Å |
| c | 8.7629 ± 0.0006 Å |
| α | 90° |
| β | 114.448 ± 0.001° |
| γ | 90° |
| Cell volume | 1259.14 ± 0.14 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0224 |
| Residual factor for significantly intense reflections | 0.0206 |
| Weighted residual factors for significantly intense reflections | 0.0571 |
| Weighted residual factors for all reflections included in the refinement | 0.0581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106681.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4106681.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106681.cif |
| 53486 | 2012-04-20 | cif/ Adding structures of 4106681 via cif-deposit CGI script. |
4106681.cif |
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Users of the data should acknowledge the original authors of the
structural data.