Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7216668
Preview
Coordinates | 7216668.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | TW-2-09 2-(2-pyrazinyl)-imidazole, I-(CF2)4-I |
---|---|
Formula | C18 H12 F8 I2 N8 |
Calculated formula | C18 H12 F8 I2 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 | 6.1488 ± 0.0007 Å |
b | 6.3967 ± 0.0007 Å |
c | 15.8942 ± 0.0019 Å |
α | 81.861 ± 0.004° |
β | 85.95 ± 0.004° |
γ | 72.388 ± 0.003° |
Cell volume | 589.59 ± 0.12 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 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 | 0.049 |
Residual factor for significantly intense reflections | 0.0314 |
Weighted residual factors for significantly intense reflections | 0.1023 |
Weighted residual factors for all reflections included in the refinement | 0.1144 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
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/7216668.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.