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Information card for entry 1558606
Preview
| Coordinates | 1558606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H14 Cr O4 |
|---|---|
| Calculated formula | C10 H14 Cr O4 |
| SMILES | C1(=CC(=[O][Cr]2(O1)OC(=CC(=[O]2)C)C)C)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 | 10.2476 ± 0.0013 Å |
| b | 4.7011 ± 0.0006 Å |
| c | 11.3501 ± 0.0015 Å |
| α | 90° |
| β | 92.163 ± 0.012° |
| γ | 90° |
| Cell volume | 546.4 ± 0.12 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.1098 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| 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. |
1558606.cif |
| 257376 | 2020-10-06 | cif/ Updating files of 1558605, 1558606, 1558607, 1558608 Original log message: Adding full bibliography for 1558605--1558608.cif. |
1558606.cif |
| 256045 | 2020-09-06 | cif/ Updating files of 1558605, 1558606, 1558607, 1558608 Original log message: Adding full bibliography for 1558605--1558608.cif. |
1558606.cif |
| 254367 | 2020-07-17 | cif/ Adding structures of 1558605, 1558606, 1558607, 1558608 via cif-deposit CGI script. |
1558606.cif |
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Users of the data should acknowledge the original authors of the
structural data.