Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7129612
Preview
Coordinates | 7129612.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (S)-oxTN-Br |
---|---|
Chemical name | (S)-2-bromo-4,5,6,7,8,9-hexahydrothieno[2,3-b]thionine S-oxide |
Formula | C10 H13 Br O S2 |
Calculated formula | C10 H13 Br O S2 |
Title of publication | Late-Stage Modification of π-Electron Systems Based on Asymmetric Oxidation of a Medium-Sized Sulfur-Containing Ring |
Authors of publication | Hayakawa, Masahiro; Horike, Satoshi; Hijikata, Yuh; Yasui, Kosuke; Yamaguchi, Shigehiro; Fukazawa, Aiko |
Journal of publication | Chemical Communications |
Year of publication | 2022 |
a | 7.6628 ± 0.0002 Å |
b | 9.6181 ± 0.0002 Å |
c | 15.2176 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1121.56 ± 0.04 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 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 | 0.0187 |
Residual factor for significantly intense reflections | 0.0174 |
Weighted residual factors for significantly intense reflections | 0.0379 |
Weighted residual factors for all reflections included in the refinement | 0.0384 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
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/7129612.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.