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Information card for entry 4126222
Preview
| Coordinates | 4126222.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | cinnamaldehyde N-(4-pyridyl)imine |
|---|---|
| Formula | C14 H12 N2 |
| Calculated formula | C14 H12 N2 |
| SMILES | N(=C\C=C\c1ccccc1)/c1ccncc1 |
| Title of publication | Supramolecular Construction of an Aldehyde-Cyclobutane via the Solid State: Combining Reversible Imine Formation and Metal-Organic Self-Assembly. |
| Authors of publication | Oburn, Shalisa M.; Swenson, Dale C.; Mariappan, S. V. Santhana; MacGillivray, Leonard R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 6.7813 ± 0.0019 Å |
| b | 7.436 ± 0.002 Å |
| c | 22.969 ± 0.006 Å |
| α | 90° |
| β | 94.241 ± 0.005° |
| γ | 90° |
| Cell volume | 1155.1 ± 0.5 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 3 |
| 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 | 0.0615 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126222.cif |
| 197856 | 2017-06-16 | cif/ Adding structures of 4126221, 4126222, 4126223 via cif-deposit CGI script. |
4126222.cif |
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Users of the data should acknowledge the original authors of the
structural data.