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Information card for entry 7037387
Preview
| Coordinates | 7037387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H48 Cu4 N8 O20 |
|---|---|
| Calculated formula | C52 H48 Cu4 N8 O20 |
| SMILES | c12C(c3ccccc3)=[O][Cu]34([n]1cccc2)[O]1[C@@](OC)(c2[n]([Cu]1([O]3C)([O]=N(=O)O[Cu]13([n]5c(cccc5)C(c5ccccc5)=[O]1)[O]1[C@](OC)(c5[n](cccc5)[Cu]1([O]3C)([O]=N(=O)O4)ON(=O)=O)c1ccccc1)ON(=O)=O)cccc2)c1ccccc1 |
| Title of publication | Interesting copper(ii)-assisted transformations of 2-acetylpyridine and 2-benzoylpyridine. |
| Authors of publication | Kitos, Alexandros A.; Efthymiou, Constantinos G.; Manos, Manolis J.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios; Escuer, Albert; Perlepes, Spyros P. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 3 |
| Pages of publication | 1063 - 1077 |
| a | 11.7946 ± 0.0002 Å |
| b | 17.9549 ± 0.0003 Å |
| c | 13.2815 ± 0.0002 Å |
| α | 90° |
| β | 107.407 ± 0.002° |
| γ | 90° |
| Cell volume | 2683.83 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0658 |
| Weighted residual factors for all reflections included in the refinement | 0.0695 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7037387.cif |
| 176043 | 2016-02-05 | cif/ Updating files of 7037384, 7037385, 7037386, 7037387, 7037388, 7037389 Original log message: Adding full bibliography for 7037384--7037389.cif. |
7037387.cif |
| 170494 | 2015-11-24 | cif/ Adding structures of 7037384, 7037385, 7037386, 7037387, 7037388, 7037389 via cif-deposit CGI script. |
7037387.cif |
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