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Information card for entry 4349559
Preview
| Coordinates | 4349559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H32 Cl Cu N12 O4 |
|---|---|
| Calculated formula | C28 H32 Cl Cu N12 O4 |
| SMILES | C1Cn2c[n](cc2)[Cu]2([n]3cn(CCNC4=C(C(=O)C4=O)NCCn4c[n]2cc4)cc3)[n]2ccn(CCNC3=C(C(=O)C3=O)N1)c2.[Cl-] |
| Title of publication | Bromide anion-triggered visible responsive metallogels based on squaramide complexes |
| Authors of publication | Wu, Di; Jiang, Ruyong; Luo, Liang; He, Zhen; You, Jingsong |
| Journal of publication | Inorganic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 12 |
| Pages of publication | 1597 |
| a | 27.9361 ± 0.0013 Å |
| b | 25.418 ± 0.0014 Å |
| c | 6.0524 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4297.7 ± 0.4 Å3 |
| Cell temperature | 293.15 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 6 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.1013 |
| Residual factor for significantly intense reflections | 0.0924 |
| Weighted residual factors for significantly intense reflections | 0.263 |
| Weighted residual factors for all reflections included in the refinement | 0.2698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4349559.cif |
| 234881 | 2019-11-23 | cif/ Adding structures of 4349558, 4349559 via cif-deposit CGI script. |
4349559.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.