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Information card for entry 1554238
Preview
| Coordinates | 1554238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C61 H55 N5 O2 S |
|---|---|
| Calculated formula | C61 H55 N5 O2 S |
| SMILES | s1c(c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)ccc1/C=N/N1C(=O)c2c(C31c1ccc(N(CC)CC)cc1Oc1c3ccc(c1)N(CC)CC)cccc2.CC#N |
| Title of publication | Rational design of aggregation-induced emission sensor based on Rhodamine B for turn-on sensing of trivalent metal cations, reversible data protection, and bioimaging |
| Authors of publication | Yu, Hai-Xia; Zhi, Junge; Chang, Zheng-Feng; Shen, Tianjiao; Ding, Wei-Lu; Zhang, Xiaoling; Wang, Jin-Liang |
| Journal of publication | Materials Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | 151 |
| a | 13.5619 ± 0.0009 Å |
| b | 13.7951 ± 0.001 Å |
| c | 15.3779 ± 0.0011 Å |
| α | 110.309 ± 0.002° |
| β | 101.188 ± 0.002° |
| γ | 97.849 ± 0.002° |
| Cell volume | 2581.1 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1149 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554238.cif |
| 237049 | 2019-11-24 | cif/ Adding structures of 1554238 via cif-deposit CGI script. |
1554238.cif |
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Users of the data should acknowledge the original authors of the
structural data.