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Information card for entry 7058081
Preview
| Coordinates | 7058081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H74 Br4 Cu4 N6 O14 |
|---|---|
| Calculated formula | C52 H74 Br4 Cu4 N6 O14 |
| Title of publication | Mapping the working route of phosphate monoester hydrolysis catalyzed by copper based models with special emphasis on the role of oxoanions by experimental and theoretical studies |
| Authors of publication | Dasgupta, Sanchari; Aullón, Gabriel; Zangrando, Ennio; Das, Debasis |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2019 |
| Journal volume | 43 |
| Journal issue | 6 |
| Pages of publication | 2501 |
| a | 11.3423 ± 0.001 Å |
| b | 11.3744 ± 0.001 Å |
| c | 24.43 ± 0.002 Å |
| α | 90° |
| β | 100.142 ± 0.003° |
| γ | 90° |
| Cell volume | 3102.5 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0707 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7058081.cif |
| 224822 | 2019-11-08 | cif/ Updating files of 7058080, 7058081 Original log message: Adding full bibliography for 7058080--7058081.cif. |
7058081.cif |
| 212977 | 2019-01-11 | cif/ Adding structures of 7058080, 7058081 via cif-deposit CGI script. |
7058081.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.