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Information card for entry 7218871
Preview
| Coordinates | 7218871.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)-2'-(2-(4'-(diphenylamino)-[1,1'-biphenyl]-2-yl)-2-phenylvinyl)-[1,1'-biphenyl]-4-carbonitrile |
|---|---|
| Formula | C45 H32 N2 |
| Calculated formula | C45 H32 N2 |
| SMILES | N(c1ccc(cc1)c1ccccc1/C(=C/c1ccccc1c1ccc(cc1)C#N)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Tuning the singlet-triplet energy gap of AIE luminogens: crystallization-induced room temperature phosphorescence and delay fluorescence, tunable temperature response, highly efficient non-doped organic light-emitting diodes. |
| Authors of publication | Li, Jie; Jiang, Yibin; Cheng, Juan; Zhang, Yilin; Su, Huimin; Lam, Jacky W. Y.; Sung, Herman H. Y.; Wong, Kam Sing; Kwok, Hoi Sing; Tang, Ben Zhong |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 2 |
| Pages of publication | 1134 - 1141 |
| a | 8.479 ± 0.0003 Å |
| b | 12.9948 ± 0.0008 Å |
| c | 16.2781 ± 0.0011 Å |
| α | 68.455 ± 0.006° |
| β | 84.347 ± 0.004° |
| γ | 73.048 ± 0.004° |
| Cell volume | 1595.69 ± 0.17 Å3 |
| Cell temperature | 173 ± 0.4 K |
| Ambient diffraction temperature | 173 ± 0.4 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 | 0.0469 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218871.cif |
| 180519 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/88. |
7218871.cif |
| 131130 | 2015-02-04 | cif/ Updating files of 7218871 Original log message: Adding full bibliography for 7218871.cif. |
7218871.cif |
| 127805 | 2014-11-22 | cif/ Adding structures of 7218871 via cif-deposit CGI script. |
7218871.cif |
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