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Information card for entry 1542294
Preview
| Coordinates | 1542294.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Th1-TIPS |
|---|---|
| Formula | C48 H66 S3 Si2 |
| Calculated formula | C48 H66 S3 Si2 |
| SMILES | [Si](C#CC1c2c(SC3=C4Sc5c(C(=C4SC=13)C#C[Si](C(C)C)(C(C)C)C(C)C)cc(cc5)C(C)(C)C)ccc(c2)C(C)(C)C)(C(C)C)(C(C)C)C(C)C |
| Title of publication | Benzo-thia-fused [n]thienoacenequinodimethanes with small to moderate diradical characters: the role of pro-aromaticity versus anti-aromaticity |
| Authors of publication | Shi, Xueliang; Quintero, Estefanía; Lee, Sangsu; Jing, Linzhi; Herng, Tun Seng; Zheng, Bin; Huang, Kuo-Wei; López Navarrete, Juan T.; Ding, Jun; Kim, Dongho; Casado, Juan; Chi, Chunyan |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | 3036 |
| a | 9.8336 ± 0.0006 Å |
| b | 14.2701 ± 0.0009 Å |
| c | 16.3902 ± 0.001 Å |
| α | 83.637 ± 0.002° |
| β | 85.505 ± 0.002° |
| γ | 83.306 ± 0.002° |
| Cell volume | 2265.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0888 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1306 |
| Weighted residual factors for all reflections included in the refinement | 0.1444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542294.cif |
| 182625 | 2016-05-06 | cif/ Updating files of 1542294, 1542295, 1542296, 1542297 Original log message: Adding full bibliography for 1542294--1542297.cif. |
1542294.cif |
| 174594 | 2016-01-20 | cif/ Adding structures of 1542294, 1542295, 1542296, 1542297 via cif-deposit CGI script. |
1542294.cif |
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