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Information card for entry 4132128
Preview
| Coordinates | 4132128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4,6-diClres, 2-pyr-4-ppyr |
|---|---|
| Chemical name | 4,6-dichlororesorcinol, trans-1-(2-pyridyl)-2-(4-(4-phenyl)pyridyl)ethylene) |
| Formula | C42 H32 Cl2 N4 O2 |
| Calculated formula | C42 H32 Cl2 N4 O2 |
| SMILES | Clc1c(O)cc(O)c(Cl)c1.n1ccc(c2ccc(cc2)/C=C/c2ncccc2)cc1.n1c(/C=C/c2ccc(c3ccncc3)cc2)cccc1 |
| Title of publication | Putting Cocrystal Stoichiometry to Work: A Reactive Hydrogen-Bonded "Superassembly" Enables Nanoscale Enlargement of a Metal-Organic Rhomboid via a Solid-State Photocycloaddition. |
| Authors of publication | Chu, Qianli; Duncan, Andrew J. E.; Papaefstathiou, Giannis S.; Hamilton, Tamara D.; Atkinson, Manza B. J.; Mariappan, S. V. Santhana; MacGillivray, Leonard R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 14 |
| Pages of publication | 4940 - 4944 |
| a | 18.838 ± 0.004 Å |
| b | 7.8317 ± 0.0016 Å |
| c | 23.075 ± 0.005 Å |
| α | 90° |
| β | 93 ± 0.03° |
| γ | 90° |
| Cell volume | 3399.7 ± 1.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 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 | 0.103 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.1046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4132128.cif |
| 242172 | 2019-11-26 | cif/ Adding structures of 4132128, 4132129, 4132130 via cif-deposit CGI script. |
4132128.cif |
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Users of the data should acknowledge the original authors of the
structural data.