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Information card for entry 1534400
Preview
| Coordinates | 1534400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H62 N6 O2 S4 |
|---|---|
| Calculated formula | C64 H62 N6 O2 S4 |
| SMILES | s1c(C)c(c2[nH]c(nc2c2c(sc(c2)C)C)C23c4ccccc4C(c4ccccc24)C2(c4ccccc4C3c3ccccc23)c2nc(c([nH]2)c2c(sc(c2)C)C)c2c(sc(c2)C)C)cc1C.O=CN(C)C.O=CN(C)C |
| Title of publication | 2-(Anthracenyl)-4,5-bis(2,5-dimethyl(3-thienyl))-1H-imidazole: regulatable stacking structures, reversible grinding- and heating-induced emission switching, and solid-state photodimerization behavior |
| Authors of publication | Chen, Jun-Feng; Gong, Dan-Ping; Wen, Jing; Ma, Haibo; Cao, Deng-Ke |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 1 |
| Pages of publication | 451 |
| a | 18.22 ± 0.005 Å |
| b | 12.964 ± 0.004 Å |
| c | 24.265 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5731 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1672 |
| Residual factor for significantly intense reflections | 0.0698 |
| Weighted residual factors for significantly intense reflections | 0.147 |
| Weighted residual factors for all reflections included in the refinement | 0.1789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301778 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure. |
1534400.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1534400.cif |
| 175930 | 2016-02-05 | cif/ Updating files of 1534397, 1534398, 1534399, 1534400 Original log message: Adding full bibliography for 1534397--1534400.cif. |
1534400.cif |
| 161107 | 2015-10-09 | cif/ Adding structures of 1534397, 1534398, 1534399, 1534400 via cif-deposit CGI script. |
1534400.cif |
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