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Information card for entry 2108330
Preview
| Coordinates | 2108330.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | tetrakis(mu2-acetato)-diaqua-di-copper(II) |
|---|---|
| Formula | C8 H16 Cu2 O10 |
| Calculated formula | C8 H16 Cu2 O10 |
| SMILES | [Cu]1234[Cu]([O]=C(O2)C)(OC(=[O]3)C)([O]=C(O1)C)OC(=[O]4)C.O.O |
| Title of publication | Electronic structure of two isostructural `paddle-wheel' complexes: a comparative study |
| Authors of publication | Herich, Peter; Bučinský, Lukáš; Breza, Martin; Gall, Marián; Fronc, Marek; Petřiček, Václav; Kožíšek, Jozef |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 6 |
| a | 13.08438 ± 0.0001 Å |
| b | 8.50319 ± 0.0001 Å |
| c | 14.05022 ± 0.0001 Å |
| α | 90° |
| β | 119.309 ± 0.0006° |
| γ | 90° |
| Cell volume | 1363.12 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.025 |
| Residual factor for significantly intense reflections | 0.019 |
| Weighted residual factors for all reflections included in the refinement | 0.046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.199 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108330.cif |
| 288248 | 2023-12-12 | cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names. |
2108330.cif |
| 212223 | 2018-11-28 | cif/ Adding structures of 2108330, 2108331 via cif-deposit CGI script. |
2108330.cif |
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Users of the data should acknowledge the original authors of the
structural data.