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Information card for entry 4132349
Preview
| Coordinates | 4132349.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H44 N6 O7 |
|---|---|
| Calculated formula | C50 H44 N6 O7 |
| SMILES | O1[C@]2(N(c3c(C2(C)C)c(ccc3c2ccc(c3C([C@]4(Oc5c(C=C4)cc(N(=O)=O)cc5)N(c23)C)(C)C)c2ccncc2)c2ccncc2)C)C=Cc2cc(N(=O)=O)ccc12.O=C(OCC)C |
| Title of publication | Flipping the Switch: Fast Photoisomerization in a Confined Environment. |
| Authors of publication | Williams, Derek E.; Martin, Corey R.; Dolgopolova, Ekaterina A.; Swifton, Anton; Godfrey, Danielle C.; Ejegbavwo, Otega A.; Pellechia, Perry J.; Smith, Mark D.; Shustova, Natalia B. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 24 |
| Pages of publication | 7611 - 7622 |
| a | 15.7656 ± 0.001 Å |
| b | 22.972 ± 0.0015 Å |
| c | 23.9458 ± 0.0015 Å |
| α | 90° |
| β | 94.083 ± 0.002° |
| γ | 90° |
| Cell volume | 8650.4 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1114 |
| Residual factor for significantly intense reflections | 0.0813 |
| Weighted residual factors for significantly intense reflections | 0.2115 |
| Weighted residual factors for all reflections included in the refinement | 0.2322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 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. |
4132349.cif |
| 242333 | 2019-11-26 | cif/ Adding structures of 4132349 via cif-deposit CGI script. |
4132349.cif |
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Users of the data should acknowledge the original authors of the
structural data.