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Information card for entry 1558605
Preview
| Coordinates | 1558605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H24 Cr N2 O4 |
|---|---|
| Calculated formula | C20 H24 Cr N2 O4 |
| SMILES | c1ccc[n](c1)[Cr]12([n]3ccccc3)([O]=C(C=C(C)O1)C)[O]=C(C=C(C)O2)C |
| Title of publication | Ligand field-actuated redox-activity of acetylacetonate |
| Authors of publication | Vinum, Morten Gotthold; Voigt, Laura; Hansen, Steen H.; Bell, Colby; Clark, Kensha Marie; Larsen, René Wugt; Pedersen, Kasper S. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 31 |
| Pages of publication | 8267 - 8272 |
| a | 9.8861 ± 0.0008 Å |
| b | 7.5065 ± 0.0008 Å |
| c | 12.9438 ± 0.001 Å |
| α | 90° |
| β | 94.152 ± 0.007° |
| γ | 90° |
| Cell volume | 958.04 ± 0.15 Å3 |
| Cell temperature | 119.99 ± 0.1 K |
| Ambient diffraction temperature | 119.99 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0874 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558605.cif |
| 257376 | 2020-10-06 | cif/ Updating files of 1558605, 1558606, 1558607, 1558608 Original log message: Adding full bibliography for 1558605--1558608.cif. |
1558605.cif |
| 256045 | 2020-09-06 | cif/ Updating files of 1558605, 1558606, 1558607, 1558608 Original log message: Adding full bibliography for 1558605--1558608.cif. |
1558605.cif |
| 254367 | 2020-07-17 | cif/ Adding structures of 1558605, 1558606, 1558607, 1558608 via cif-deposit CGI script. |
1558605.cif |
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Users of the data should acknowledge the original authors of the
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