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Information card for entry 1551119
Preview
| Coordinates | 1551119.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H14 Cu O4 |
|---|---|
| Calculated formula | C10 H14 Cu O4 |
| SMILES | CC1=[O][Cu]2(OC(=C1)C)OC(=CC(=[O]2)C)C |
| Title of publication | Atomic resolution of structural changes in elastic crystals of copper(II) acetylacetonate |
| Authors of publication | Anna Worthy; Arnaud Grosjean; Michael C. Pfrunder; Yanan Xu; Cheng Yan; Grant Edwards; Jack K. Clegg; John C. McMurtrie |
| Journal of publication | Nature Chemistry |
| Year of publication | 2018 |
| Journal volume | 10 |
| Pages of publication | 65 - 69 |
| a | 10.238 ± 0.002 Å |
| b | 4.691 ± 0.0009 Å |
| c | 11.211 ± 0.002 Å |
| α | 90° |
| β | 92.85 ± 0.03° |
| γ | 90° |
| Cell volume | 537.76 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.075 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1464 |
| Weighted residual factors for all reflections included in the refinement | 0.1597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.7108 Å |
| Diffraction radiation type | Synchrotron |
| 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. |
1551119.cif |
| 215477 | 2019-05-24 | cif/ Adding structures of 1551119 via cif-deposit CGI script. |
1551119.cif |
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Users of the data should acknowledge the original authors of the
structural data.