Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546565
Preview
Coordinates | 1546565.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | CG-P2-A3-D7 [N-(4-pyridylmethyl)-2,2-biimidazole]2, 1,2-diiodotetrafluorobenzene |
---|---|
Formula | C30 H22 F4 I2 N10 |
Calculated formula | C30 H22 F4 I2 N10 |
SMILES | [I]([n]1ccc(cc1)Cn1c(ncc1)c1[nH]ccn1)c1c(I)c(F)c(F)c(F)c1F.n1(c(ncc1)c1[nH]ccn1)Cc1ccncc1 |
Title of publication | Competition and selectivity in supramolecular synthesis: structural landscape around 1-(pyridylmethyl)-2,2′-biimidazoles |
Authors of publication | Gunawardana, C. A.; Desper, J.; Sinha, A. S.; Ðaković, M.; Aakeröy, C. B. |
Journal of publication | Faraday Discuss. |
Year of publication | 2017 |
a | 17.386 ± 0.002 Å |
b | 19.378 ± 0.003 Å |
c | 19.435 ± 0.003 Å |
α | 92.996 ± 0.005° |
β | 106.71 ± 0.005° |
γ | 106.56 ± 0.004° |
Cell volume | 5946.6 ± 1.5 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 | 0.0968 |
Residual factor for significantly intense reflections | 0.0621 |
Weighted residual factors for significantly intense reflections | 0.1752 |
Weighted residual factors for all reflections included in the refinement | 0.1994 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
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/1546565.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.