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Information card for entry 4516478
Preview
| Coordinates | 4516478.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [bis{mu-(thymine-1-acetato-KO:KO´)}bis{mu-(uracil-1-acetato-KO:KO´)}bis(dimethylformamide)dicopper(II)] |
|---|---|
| Formula | C32 H38 Cu2 N10 O18 |
| Calculated formula | C32 H38 Cu2 N10 O18 |
| SMILES | C1(=O)N(C=C(C(=O)N1)C)CC1=[O][Cu]234([O]=CN(C)C)OC(CN5C(=O)NC(=O)C=C5)=[O][Cu]2([O]=CN(C)C)([O]=C(CN2C(=O)NC(=O)C(=C2)C)O3)(O1)OC(CN1C(=O)NC(=O)C=C1)=[O]4 |
| Title of publication | Asymmetric and Symmetric Dicopper(II) Paddle-Wheel Units with Modified Nucleobases |
| Authors of publication | Hassanein, Khaled; Castillo, Oscar; Gómez-García, Carlos J.; Zamora, Félix; Amo-Ochoa, Pilar |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 11 |
| Pages of publication | 5485 |
| a | 9.3071 ± 0.0002 Å |
| b | 10.7239 ± 0.0002 Å |
| c | 11.2475 ± 0.0002 Å |
| α | 81.814 ± 0.001° |
| β | 65.581 ± 0.001° |
| γ | 83.654 ± 0.001° |
| Cell volume | 1010.1 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.054 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1413 |
| Weighted residual factors for all reflections included in the refinement | 0.1474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516478.cif |
| 231334 | 2019-11-22 | cif/ Adding structures of 4516474, 4516475, 4516476, 4516477, 4516478, 4516479 via cif-deposit CGI script. |
4516478.cif |
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Users of the data should acknowledge the original authors of the
structural data.