Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1542296
Preview
Coordinates | 1542296.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Th3-TIPS |
---|---|
Formula | C52 H66 S5 Si2 |
Calculated formula | C52 H66 S5 Si2 |
SMILES | S1C2=C(c3cc(ccc3SC2=C2SC3=C4Sc5ccc(cc5C(=C4SC3=C12)C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)C#C[Si](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 | 14.9964 ± 0.0004 Å |
b | 18.3543 ± 0.0005 Å |
c | 19.3746 ± 0.0005 Å |
α | 96.6629 ± 0.0012° |
β | 99.0302 ± 0.0012° |
γ | 98.7364 ± 0.0011° |
Cell volume | 5151.9 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0642 |
Residual factor for significantly intense reflections | 0.0442 |
Weighted residual factors for significantly intense reflections | 0.1035 |
Weighted residual factors for all reflections included in the refinement | 0.1145 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
217633 (current) | 2019-08-21 | cif/1: Fixing Z values and formulae |
1542296.cif |
182625 | 2016-05-06 | cif/ Updating files of 1542294, 1542295, 1542296, 1542297 Original log message: Adding full bibliography for 1542294--1542297.cif. |
1542296.cif |
174594 | 2016-01-20 | cif/ Adding structures of 1542294, 1542295, 1542296, 1542297 via cif-deposit CGI script. |
1542296.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.