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Information card for entry 7220191
Preview
| Coordinates | 7220191.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H52 Cu4 N4 O16 |
|---|---|
| Calculated formula | C44 H52 Cu4 N4 O16 |
| SMILES | c12C=[N]3C[C@H]([O]45[Cu]63(Oc1c(ccc2)OC)[O]12[C@@H](C[N]3=Cc7c(c(ccc7)OC)O[Cu]413[O]13[C@H](C[N]4[Cu]51(Oc1c(cccc1C=4)OC)[O]16[C@H](C[N]4[Cu]231Oc1c(cccc1C=4)OC)CO)CO)CO)CO |
| Title of publication | Cubane-type {M4O4} (M = CoII, ZnII, CuII) clusters: synthesis, crystal structures, and luminescent and magnetic properties |
| Authors of publication | Gao, Qian; Qin, Yaru; Chen, Yanmei; Liu, Wei; Li, Hai-Yan; Wu, Bing; Li, Yahong; Li, Wu |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 15.4331 ± 0.0019 Å |
| b | 15.4331 ± 0.0019 Å |
| c | 9.4388 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2248.1 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 86 |
| Hermann-Mauguin space group symbol | P 42/n :2 |
| Hall space group symbol | -P 4bc |
| Residual factor for all reflections | 0.0451 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0894 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220191.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220191.cif |
| 135755 | 2015-05-08 | cif/ Adding structures of 7220191, 7220192, 7220193 via cif-deposit CGI script. |
7220191.cif |
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