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Information card for entry 1545291
Preview
| Coordinates | 1545291.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H46 Cu2 F6 N4 O12 S2 |
|---|---|
| Calculated formula | C28 H46 Cu2 F6 N4 O12 S2 |
| SMILES | [Cu]12([OH][Cu]3([OH]1)(OS(=O)(=O)C(F)(F)F)[N]1=C(OCC1(C)C)C(C)(C)C1OCC([N]3=1)(C)C)(OS(=O)(=O)C(F)(F)F)[N]1=C(OCC1(C)C)C(C)(C1OCC([N]2=1)(C)C)C |
| Title of publication | Acid/base triggered interconversion of μ-η(2):η(2)-peroxido and bis(μ-oxido) dicopper intermediates capped by proton-responsive ligands. |
| Authors of publication | Goswami, V. E.; Walli, A.; Förster, M; Dechert, S.; Demeshko, S.; Holthausen, M. C.; Meyer, F. |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 3031 - 3037 |
| a | 9.5488 ± 0.0004 Å |
| b | 11.0676 ± 0.0003 Å |
| c | 18.7942 ± 0.0007 Å |
| α | 90° |
| β | 101.996 ± 0.003° |
| γ | 90° |
| Cell volume | 1942.84 ± 0.12 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0387 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196339 (current) | 2017-05-06 | cif/ Updating files of 1545287, 1545288, 1545289, 1545290, 1545291 Original log message: Adding full bibliography for 1545287--1545291.cif. |
1545291.cif |
| 195001 | 2017-04-05 | cif/ Updating files of 1545287, 1545288, 1545289, 1545290, 1545291 Original log message: Adding full bibliography for 1545287--1545291.cif. |
1545291.cif |
| 192261 | 2017-02-18 | cif/ Adding structures of 1545287, 1545288, 1545289, 1545290, 1545291 via cif-deposit CGI script. |
1545291.cif |
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Users of the data should acknowledge the original authors of the
structural data.