Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7055795
Preview
Coordinates | 7055795.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H9 N O S4 |
---|---|
Calculated formula | C12 H9 N O S4 |
SMILES | c1ccccc1[C@@H](C)N1C(=S)SC2=C1SC(=O)S2 |
Title of publication | Chiral 1,2-dithiine as a sulfur rich electron acceptor |
Authors of publication | Le Gal, Yann; Ameline, Dorine; Vacher, Antoine; Roisnel, Thierry; Dorcet, Vincent; Lorcy, Dominique |
Journal of publication | New J. Chem. |
Year of publication | 2016 |
Journal volume | 40 |
Journal issue | 12 |
Pages of publication | 9930 |
a | 6.4177 ± 0.0002 Å |
b | 12.5899 ± 0.0005 Å |
c | 16.6644 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1346.45 ± 0.09 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0226 |
Residual factor for significantly intense reflections | 0.0214 |
Weighted residual factors for significantly intense reflections | 0.0521 |
Weighted residual factors for all reflections included in the refinement | 0.0527 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation probe | x-ray |
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/7055795.html
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.