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Information card for entry 4121893
Preview
| Coordinates | 4121893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H33 Cl2 Cu N3 O10 S |
|---|---|
| Calculated formula | C22 H33 Cl2 Cu N3 O10 S |
| Title of publication | Tuning of the Copper-Thioether Bond in Tetradentate N3S(thioether) Ligands; O-O Bond Reductive Cleavage via a [Cu(II)2(μ-1,2-peroxo)](2+)/[Cu(III)2(μ-oxo)2](2+) Equilibrium. |
| Authors of publication | Kim, Sunghee; Ginsbach, Jake W.; Billah, A. Imtiaz; Siegler, Maxime A.; Moore, Cathy D.; Solomon, Edward I.; Karlin, Kenneth D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 22 |
| Pages of publication | 8063 |
| a | 8.5031 ± 0.0002 Å |
| b | 9.9656 ± 0.0003 Å |
| c | 16.9854 ± 0.0005 Å |
| α | 93.826 ± 0.003° |
| β | 95.153 ± 0.002° |
| γ | 99.59 ± 0.003° |
| Cell volume | 1408.57 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.0733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179020 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/18. |
4121893.cif |
| 115794 | 2014-06-05 | cif/ Updating files of 4121890, 4121891, 4121892, 4121893, 4121894, 4121895 Original log message: Adding full bibliography for 4121890--4121895.cif. |
4121893.cif |
| 114284 | 2014-05-23 | cif/ Adding structures of 4121893 via cif-deposit CGI script. |
4121893.cif |
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Users of the data should acknowledge the original authors of the
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