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Information card for entry 7241932
Preview
| Coordinates | 7241932.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H21 F9 N2 O4 |
|---|---|
| Calculated formula | C29 H21 F9 N2 O4 |
| SMILES | O=C(OC)C1=C(CN(C(N1c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)C(=O)OC |
| Title of publication | Self-reversible mechanofluorochromism of AIE-active C6-unsubstituted tetrahydropyrimidine derivatives |
| Authors of publication | Liu, Yanshan; Liao, Yunhui; Ye, Ziwei; Chen, Lina; He, Yun; Huang, Yifan; Lai, Yingyu; Chen, Junguo; Zhu, Qiuhua |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 15 - 22 |
| a | 11.616 ± 0.0004 Å |
| b | 20.6335 ± 0.0007 Å |
| c | 23.3007 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5584.7 ± 0.3 Å3 |
| Cell temperature | 149.99 K |
| Ambient diffraction temperature | 149.99 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0842 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.1974 |
| Weighted residual factors for all reflections included in the refinement | 0.2085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7241932.cif |
| 260111 | 2020-12-23 | cif/ Adding structures of 7241932, 7241933 via cif-deposit CGI script. |
7241932.cif |
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Users of the data should acknowledge the original authors of the
structural data.