Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505754
Preview
| Coordinates | 1505754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H22 F4 |
|---|---|
| Calculated formula | C34 H22 F4 |
| SMILES | Fc1cc(F)cc(c1)c1cc(/C=C\c2ccccc2)c(cc1/C=C\c1ccccc1)c1cc(F)cc(c1)F |
| Title of publication | A class of nonplanar conjugated compounds with aggregation-induced emission: structural and optical properties of 2,5-diphenyl-1,4-distyrylbenzene derivatives with all cis double bonds. |
| Authors of publication | Xie, Zengqi; Yang, Bing; Xie, Weijie; Liu, Linlin; Shen, Fangzhong; Wang, Huan; Yang, Xuyan; Wang, Zhiming; Li, Yupeng; Hanif, Muddasir; Yang, Guangdi; Ye, Ling; Ma, Yuguang |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2006 |
| Journal volume | 110 |
| Journal issue | 42 |
| Pages of publication | 20993 - 21000 |
| a | 8.0544 ± 0.0016 Å |
| b | 8.7247 ± 0.0017 Å |
| c | 10.764 ± 0.002 Å |
| α | 67.07 ± 0.03° |
| β | 88.05 ± 0.03° |
| γ | 66.99 ± 0.03° |
| Cell volume | 634.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1018 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505754.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505754.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505754.cif |
| 47703 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505754 via cif-deposit CGI script. |
1505754.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.