Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7236927
Preview
Coordinates | 7236927.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H12 O8 S Se3 |
---|---|
Calculated formula | C14 H12 O8 S Se3 |
Title of publication | Spectroscopic, electronic and computational properties of a mixed tetrachalcogenafulvalene and its charge transfer complex |
Authors of publication | Walwyn, Robert J.; Chan, Bun; Usov, Pavel M.; Solomon, Marcello B.; Duyker, Samuel G.; Koo, Jin Young; Kawano, Masaki; Turner, Peter; Kepert, Cameron J.; D'Alessandro, Deanna M. |
Journal of publication | Journal of Materials Chemistry C |
Year of publication | 2018 |
Journal volume | 6 |
Journal issue | 5 |
Pages of publication | 1092 |
a | 7.7902 ± 0.0002 Å |
b | 8.6288 ± 0.0003 Å |
c | 14.5566 ± 0.0004 Å |
α | 100.073 ± 0.003° |
β | 105.219 ± 0.003° |
γ | 96.116 ± 0.003° |
Cell volume | 917.58 ± 0.05 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 150 ± 1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0374 |
Residual factor for significantly intense reflections | 0.0323 |
Weighted residual factors for significantly intense reflections | 0.0994 |
Weighted residual factors for all reflections included in the refinement | 0.1007 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.321 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
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/7236927.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.