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Information card for entry 4327630
Preview
| Coordinates | 4327630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1 |
|---|---|
| Formula | C16 H20 Cl2 Cu N4 O8 |
| Calculated formula | C16 H20 Cl2 Cu N4 O8 |
| SMILES | [Cu]123([N]4(CC[N]1(CC4)Cc1[n]3cccc1)Cc1[n]2cccc1)(OCl(=O)(=O)=O)OCl(=O)(=O)=O |
| Title of publication | Copper(II) Complexes of Pyridyl-Appended Diazacycloalkanes: Synthesis, Characterization, and Application to Catalytic Olefin Aziridination |
| Authors of publication | Jason A. Halfen; Joseph M. Uhan; Derek C. Fox; Mark P. Mehn; Lawrence Que |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 4913 - 4920 |
| a | 14.684 ± 0.003 Å |
| b | 16.325 ± 0.007 Å |
| c | 17.785 ± 0.004 Å |
| α | 90° |
| β | 108.77 ± 0.02° |
| γ | 90° |
| Cell volume | 4037 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 all reflections | 0.1633 |
| Residual factor for significantly intense reflections | 0.0698 |
| Weighted residual factors for significantly intense reflections | 0.1674 |
| Weighted residual factors for all reflections included in the refinement | 0.2066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4327630.cif |
| 179379 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/76. |
4327630.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327630.cif |
| 61462 | 2012-07-04 | cif/ Adding structures of 4327630 via cif-deposit CGI script. |
4327630.cif |
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Users of the data should acknowledge the original authors of the
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