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Information card for entry 1505753
Preview
| Coordinates | 1505753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | cis-DPDMSB |
|---|---|
| Chemical name | cis,cis-2,5-Diphenyl-1,4-di-p-methylstyrylbenzene |
| Formula | C36 H30 |
| Calculated formula | C36 H30 |
| SMILES | c1ccccc1c1c(/C=C\c2ccc(C)cc2)cc(c2ccccc2)c(/C=C\c2ccc(C)cc2)c1 |
| 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 | 9.9754 ± 0.0005 Å |
| b | 10.8854 ± 0.0009 Å |
| c | 25.8049 ± 0.0017 Å |
| α | 90° |
| β | 98.23 ± 0.004° |
| γ | 90° |
| Cell volume | 2773.2 ± 0.3 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2105 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1272 |
| Weighted residual factors for all reflections included in the refinement | 0.1467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation probe | x-ray |
| 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. |
1505753.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505753.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. |
1505753.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505753.cif |
| 47702 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505753 via cif-deposit CGI script. |
1505753.cif |
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