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Information card for entry 4002032
Preview
| Coordinates | 4002032.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42.5 H29 Cl |
|---|---|
| Calculated formula | C42.5 H29 Cl |
| SMILES | c1(c2ccccc2cc2ccccc12)C(c1c2ccccc2cc2ccccc12)=C(c1ccccc1)c1ccccc1.ClCCl |
| Title of publication | General Synthetic Approach toward Geminal-Substituted Tetraarylethene Fluorophores with Tunable Emission Properties: X-ray Crystallography, Aggregation-Induced Emission and Piezofluorochromism |
| Authors of publication | Zhang, Guo-Feng; Wang, Hongfeng; Aldred, Matthew P.; Chen, Tao; Chen, Ze-Qiang; Meng, Xianggao; Zhu, Ming-Qiang |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2014 |
| Journal volume | 26 |
| Journal issue | 15 |
| Pages of publication | 4433 |
| a | 11.1338 ± 0.0017 Å |
| b | 11.7377 ± 0.0018 Å |
| c | 13.64 ± 0.002 Å |
| α | 99.497 ± 0.002° |
| β | 106.951 ± 0.002° |
| γ | 114.788 ± 0.002° |
| Cell volume | 1460.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0646 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1857 |
| Weighted residual factors for all reflections included in the refinement | 0.1906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4002032.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4002032.cif |
| 122875 | 2014-09-06 | cif/ Updating files of 4002028, 4002029, 4002030, 4002031, 4002032, 4002033 Original log message: Adding full bibliography for 4002028--4002033.cif. |
4002032.cif |
| 120446 | 2014-07-16 | cif/ Adding structures of 4002028, 4002029, 4002030, 4002031, 4002032, 4002033 via cif-deposit CGI script. |
4002032.cif |
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