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Information card for entry 4124725
Preview
| Coordinates | 4124725.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H20 O4 |
|---|---|
| Calculated formula | C22 H20 O4 |
| SMILES | C12(CCOC1=O)C(c1ccccc1)C1(C2c2ccccc2)CCOC1=O |
| Title of publication | Surface and Bulk Effects in Photochemical Reactions and Photomechanical Effects in Dynamic Molecular Crystals. |
| Authors of publication | Nath, Naba K.; Runčevski, Tomče; Lai, Chia-Yun; Chiesa, Matteo; Dinnebier, Robert E.; Naumov, Panče |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 43 |
| Pages of publication | 13866 - 13875 |
| a | 11.769 ± 0.004 Å |
| b | 6.0891 ± 0.0019 Å |
| c | 12.403 ± 0.004 Å |
| α | 90° |
| β | 108.842 ± 0.005° |
| γ | 90° |
| Cell volume | 841.2 ± 0.5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0378 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
4124725.cif |
| 170075 | 2015-11-06 | cif/ Updating files of 4124722, 4124723, 4124724, 4124725 Original log message: Adding full bibliography for 4124722--4124725.cif. |
4124725.cif |
| 169648 | 2015-10-22 | cif/ Adding structures of 4124725 via cif-deposit CGI script. |
4124725.cif |
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Users of the data should acknowledge the original authors of the
structural data.