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Information card for entry 1505752
Preview
| Coordinates | 1505752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H34 |
|---|---|
| Calculated formula | C38 H34 |
| SMILES | Cc1cc(/C=C/c2cc(c3ccccc3)c(cc2c2ccccc2)/C=C/c2cc(C)cc(c2)C)cc(c1)C |
| 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 | 13.6 ± 0.003 Å |
| b | 18.604 ± 0.004 Å |
| c | 5.675 ± 0.0011 Å |
| α | 90° |
| β | 90.36 ± 0.03° |
| γ | 90° |
| Cell volume | 1435.8 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1012 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
1505752.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. |
1505752.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505752.cif |
| 47701 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505752 via cif-deposit CGI script. |
1505752.cif |
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