Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7125804
Preview
Coordinates | 7125804.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 4,10-di-tert-butyl-bis([1,2,3]dithiazolo)[5,4-a:5',4'-h]phenazinediium bis(trifluoromethanesulfonate), solvate with acetonitrile |
---|---|
Formula | C13 H13 F3 N3 O3 S3 |
Calculated formula | C13 H13 F3 N3 O3 S3 |
Title of publication | Chemistry of Herz radicals: a new way to near-IR dyes with multiple long-lived and differently-coloured redox states. |
Authors of publication | Makarov, Alexander Yu; Volkova, Yulia M.; Shundrin, Leonid A.; Dmitriev, Alexey A.; Irtegova, Irina G.; Bagryanskaya, Irina Yu; Shundrina, Inna K.; Gritsan, Nina P.; Beckmann, Jens; Zibarev, Andrey V. |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2020 |
Journal volume | 56 |
Journal issue | 5 |
Pages of publication | 727 - 730 |
a | 7.7987 ± 0.0004 Å |
b | 11.1508 ± 0.0006 Å |
c | 11.7044 ± 0.0007 Å |
α | 68.737 ± 0.002° |
β | 82.028 ± 0.002° |
γ | 70.79 ± 0.002° |
Cell volume | 895.51 ± 0.09 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0633 |
Residual factor for significantly intense reflections | 0.0398 |
Weighted residual factors for significantly intense reflections | 0.1082 |
Weighted residual factors for all reflections included in the refinement | 0.1276 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
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/7125804.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.