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Information card for entry 7057390
Preview
| Coordinates | 7057390.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H34 Cu2 N10 O2 |
|---|---|
| Calculated formula | C26 H34 Cu2 N10 O2 |
| SMILES | [Cu]123(Oc4c(C=[N]1C[C@@H]1[NH]2CCCC1)cccc4)[N](=N#N)[Cu]12([N](=Cc4ccccc4O1)C[C@H]1[NH]2CCCC1)[N]3=N#N |
| 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 | 19.302 ± 0.006 Å |
| b | 7.5206 ± 0.0019 Å |
| c | 20.583 ± 0.006 Å |
| α | 90° |
| β | 111.211 ± 0.013° |
| γ | 90° |
| Cell volume | 2785.5 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0408 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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. |
7057390.cif |
| 230552 | 2019-11-17 | cif/ Updating files of 7057390, 7057391 Original log message: Adding full bibliography for 7057390--7057391.cif. |
7057390.cif |
| 207660 | 2018-05-04 | cif/ Adding structures of 7057390, 7057391 via cif-deposit CGI script. |
7057390.cif |
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Users of the data should acknowledge the original authors of the
structural data.