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Information card for entry 2242932
Preview
| Coordinates | 2242932.cif |
|---|---|
| Structure factors | 2242932.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Hexa-μ-acetato-1:2κ^2^<i>O</i>:<i>O</i>';2:3κ^8^<i>O</i>:<i>O</i>'; 3:4κ^2^<i>O</i>:<i>O</i>'-dimethanol-1κ<i>O</i>,2κ<i>O</i>-bis[<i>N</i>-(quinolin-8-yl)pyrazine-2-carboxamide]-1κ^3^<i>N</i>,<i>N</i>',<i>N</i>''; 4κ^3^<i>N</i>,<i>N</i>',<i>N</i>''-tetracopper(II) methanol disolvate |
|---|---|
| Formula | C44 H52 Cu4 N8 O18 |
| Calculated formula | C44 H52 Cu4 N8 O18 |
| SMILES | [Cu]12([OH]C)([O]=C(O[Cu]3456[Cu](OC(=[O][Cu]78([OH]C)[n]9c(cncc9)C(=O)N7c7c9[n]8cccc9ccc7)C)([O]=C(O6)C)(OC(=[O]5)C)([O]=C(O3)C)OC(=[O]4)C)C)[n]3c(cncc3)C(=O)N1c1c3[n]2cccc3ccc1.OC.OC |
| Title of publication | The crystal structures of the ligand <i>N</i>-(quinolin-8-yl)pyrazine-2-carboxamide and of a tetranuclear copper(II) complex |
| Authors of publication | Cati, Dilovan S.; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 755 - 761 |
| a | 8.1485 ± 0.0007 Å |
| b | 11.2132 ± 0.0009 Å |
| c | 14.2662 ± 0.0012 Å |
| α | 98.352 ± 0.009° |
| β | 93.668 ± 0.01° |
| γ | 103.578 ± 0.009° |
| Cell volume | 1247.11 ± 0.19 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0359 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.0833 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242932.cif 2242932.hkl |
| 215130 | 2019-05-14 | cif/ hkl/ Adding structures of 2242931, 2242932 via cif-deposit CGI script. |
2242932.cif 2242932.hkl |
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Users of the data should acknowledge the original authors of the
structural data.