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Information card for entry 7056360
Preview
| Coordinates | 7056360.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H16 N2 O2 |
|---|---|
| Calculated formula | C23 H16 N2 O2 |
| SMILES | O=C1N(c2ccncc2)C(=O)[C@@H]2C3c4c(C(c5c3cccc5)[C@H]12)cccc4 |
| Title of publication | Solvent-mediated single-crystal-to-single-crystal transformation from dimeric to tetrameric copper(I) complex based on a substituted pyridine derived from the Diels-Alder adduct |
| Authors of publication | razali, mohd rizal; Zhan, Shun-Ze; Tai Wei, Chan |
| Journal of publication | New J. Chem. |
| Year of publication | 2017 |
| Journal volume | 41 |
| Journal issue | 15 |
| Pages of publication | 7598 - 7604 |
| a | 17.5818 ± 0.0006 Å |
| b | 12.0417 ± 0.0004 Å |
| c | 8.0384 ± 0.0003 Å |
| α | 90° |
| β | 99.013 ± 0.001° |
| γ | 90° |
| Cell volume | 1680.83 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1182 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7056360.cif |
| 301442 | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7056360.cif |
| 198109 | 2017-06-23 | cif/ Adding structures of 7056359, 7056360, 7056361 via cif-deposit CGI script. |
7056360.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.