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Information card for entry 4113132
Preview
| Coordinates | 4113132.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Cu(I)PETAEA |
|---|---|
| Formula | C23 H27 Cu N4 O2 S |
| Calculated formula | C23 H27 Cu N4 O2 S |
| SMILES | [Cu]123[n]4ccccc4CC[N]1(CCc1[n]2cccc1)CCN3S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Identification and Characterization of Monoanionic Tripodal Tetradentate Ligand Complexes of Copper(I) and Copper(II) Involved in Halogen Atom Transfer Reactions |
| Authors of publication | Jocelyn M. Goodwin; Marilyn M. Olmstead; Timothy E. Patten |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 14352 - 14353 |
| a | 11.2403 ± 0.0013 Å |
| b | 14.5902 ± 0.001 Å |
| c | 13.2472 ± 0.0009 Å |
| α | 90° |
| β | 98.325 ± 0.007° |
| γ | 90° |
| Cell volume | 2149.6 ± 0.3 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0747 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4113132.cif |
| 178902 | 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 4/11/31. |
4113132.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113132.cif |
| 65553 | 2012-09-05 | cif/ Adding structures of 4113132 via cif-deposit CGI script. |
4113132.cif |
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Users of the data should acknowledge the original authors of the
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