Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7216670
Preview
Coordinates | 7216670.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | TW-1-59 [2-(2-pyrazinyl)-imidazole]2, 1,3,5-F3-2,4,6-I3-benzene |
---|---|
Formula | C20 H12 F3 I3 N8 |
Calculated formula | C20 H12 F2.5 I3 N8 |
Title of publication | The structural landscape of heteroaryl-2-imidazoles: competing halogen- and hydrogen-bond interactions |
Authors of publication | Aakeröy, Christer B.; Wijethunga, Tharanga K.; Haj, Mohammad Abul; Desper, John; Moore, Curtis |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 31 |
Pages of publication | 7218 |
a | 33.0655 ± 0.0016 Å |
b | 9.8284 ± 0.0005 Å |
c | 7.3176 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2378.08 ± 0.19 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0269 |
Residual factor for significantly intense reflections | 0.0212 |
Weighted residual factors for significantly intense reflections | 0.046 |
Weighted residual factors for all reflections included in the refinement | 0.048 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7216670.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.