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Information card for entry 1542294
Preview
Coordinates | 1542294.cif |
---|---|
Original paper (by DOI) | HTML |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1542294.html
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Users of the data should acknowledge the original authors of the
structural data.