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Information card for entry 1547193
Preview
| Coordinates | 1547193.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H20 |
|---|---|
| Calculated formula | C26 H20 |
| SMILES | c1c(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cccc1 |
| Title of publication | Diagnostic Absolute Configuration Determination of Tetraphenylethene Core-Based Chiral Aggregation-Induced Emission Compounds: Particular Fingerprint Bands in Comprehensive Chiroptical Spectroscopy |
| Authors of publication | Li, Dan; Hu, Rongrong; Guo, Dong; Zang, Qiguang; Li, Jianhui; Wang, Yuekui; Zheng, Yan-Song; Tang, Ben Zhong; Zhang, Hui |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2017 |
| Journal volume | 121 |
| Journal issue | 38 |
| Pages of publication | 20947 |
| a | 9.78469 ± 0.00007 Å |
| b | 9.17234 ± 0.00004 Å |
| c | 10.79906 ± 0.00007 Å |
| α | 90° |
| β | 108.096 ± 0.0008° |
| γ | 90° |
| Cell volume | 921.262 ± 0.011 Å3 |
| Cell temperature | 99.98 ± 0.13 K |
| Ambient diffraction temperature | 99.98 ± 0.13 K |
| Number of distinct elements | 2 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0283 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547193.cif |
| 201750 | 2017-10-05 | cif/ Updating files of 1547193, 1547194 Original log message: Adding full bibliography for 1547193--1547194.cif. |
1547193.cif |
| 200943 | 2017-09-16 | cif/ Adding structures of 1547193 via cif-deposit CGI script. |
1547193.cif |
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Users of the data should acknowledge the original authors of the
structural data.