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Information card for entry 7242549
Preview
| Coordinates | 7242549.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H18 Br2 F4 O2 |
|---|---|
| Calculated formula | C30 H18 Br2 F4 O2 |
| SMILES | Brc1ccc(C(=O)[C@@H]2[C@@H]([C@@H](c3cc(F)cc(F)c3)[C@H]2c2cc(F)cc(F)c2)C(=O)c2ccc(Br)cc2)cc1 |
| Title of publication | Fluorine as a robust balancer for tuning the reactivity of topo-photoreactions of chalcones and the photomechanical effects of molecular crystals |
| Authors of publication | Shu, Yuanhong; Ye, Kaiqi; Yue, Yuan; Sun, Jingbo; Wang, Haoran; Zhong, Jiangbin; Yang, Xiqiao; Gao, Hongqiang; Lu, Ran |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 34 |
| Pages of publication | 5856 - 5868 |
| a | 12.606 ± 0.005 Å |
| b | 24.432 ± 0.01 Å |
| c | 9.056 ± 0.003 Å |
| α | 90° |
| β | 114.764 ± 0.011° |
| γ | 90° |
| Cell volume | 2532.7 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.98 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1053 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242549.cif |
| 268695 | 2021-09-06 | cif/ Updating files of 7242537, 7242538, 7242539, 7242540, 7242541, 7242542, 7242543, 7242544, 7242545, 7242546, 7242547, 7242548, 7242549 Original log message: Adding full bibliography for 7242537--7242549.cif. |
7242549.cif |
| 263380 | 2021-03-27 | cif/ Adding structures of 7242537, 7242538, 7242539, 7242540, 7242541, 7242542, 7242543, 7242544, 7242545, 7242546, 7242547, 7242548, 7242549 via cif-deposit CGI script. |
7242549.cif |
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Users of the data should acknowledge the original authors of the
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