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Information card for entry 7706452
Preview
| Coordinates | 7706452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H16 Cu N4 O13 S |
|---|---|
| Calculated formula | C12 H16 Cu N4 O13 S |
| SMILES | [Cu]1([n]2c(c3[n]1cc(c(c3)C(=O)OC)C(=O)OC)scc2)([OH2])([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | Tailoring copper(ii) complexes with pyridine-4,5-dicarboxylate esters for anti-Candida activity. |
| Authors of publication | Andrejević, Tina P; Aleksic, Ivana; Počkaj, Marta; Kljun, Jakob; Milivojevic, Dusan; Stevanović, Nevena Lj; Nikodinovic-Runic, Jasmina; Turel, Iztok; Djuran, Miloš I; Glišić, Biljana Đ |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2021 |
| Journal volume | 50 |
| Journal issue | 7 |
| Pages of publication | 2627 - 2638 |
| a | 7.881 ± 0.0003 Å |
| b | 12.4005 ± 0.0004 Å |
| c | 20.9376 ± 0.0006 Å |
| α | 79.593 ± 0.003° |
| β | 88.991 ± 0.002° |
| γ | 88.486 ± 0.003° |
| Cell volume | 2011.66 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7706452.cif |
| 262647 | 2021-03-05 | cif/ Updating files of 7706448, 7706449, 7706450, 7706451, 7706452 Original log message: Adding full bibliography for 7706448--7706452.cif. |
7706452.cif |
| 261073 | 2021-01-20 | cif/ Adding structures of 7706448, 7706449, 7706450, 7706451, 7706452 via cif-deposit CGI script. |
7706452.cif |
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