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Information card for entry 7057391
Preview
| Coordinates | 7057391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H44 Cu2 N4 O8 |
|---|---|
| Calculated formula | C30 H44 Cu2 N4 O8 |
| SMILES | [Cu]123(Oc4c(C=[N]1C[C@H]1[NH]2CCCC1)cccc4)[O](C(=O)C)[Cu]12([N](C[C@@H]4[NH]2CCCC4)=Cc2c(O1)cccc2)[O]3C(=O)C.O.O |
| Title of publication | Quantifying conventional C–H⋯π(aryl) and unconventional C–H⋯π(chelate) interactions in dinuclear Cu(ii) complexes: experimental observations, Hirshfeld surface and theoretical DFT study |
| Authors of publication | Maity, Tithi; Mandal, Haridas; Bauzá, Antonio; Samanta, Bidhan Chandra; Frontera, Antonio; Seth, Saikat Kumar |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2018 |
| Journal volume | 42 |
| Journal issue | 12 |
| Pages of publication | 10202 |
| a | 8.654 ± 0.002 Å |
| b | 8.757 ± 0.002 Å |
| c | 11.861 ± 0.003 Å |
| α | 101.973 ± 0.005° |
| β | 101.335 ± 0.003° |
| γ | 109.734 ± 0.005° |
| Cell volume | 792.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0784 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.1417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
7057391.cif |
| 230552 | 2019-11-17 | cif/ Updating files of 7057390, 7057391 Original log message: Adding full bibliography for 7057390--7057391.cif. |
7057391.cif |
| 207660 | 2018-05-04 | cif/ Adding structures of 7057390, 7057391 via cif-deposit CGI script. |
7057391.cif |
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Users of the data should acknowledge the original authors of the
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