Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546579
Preview
Coordinates | 1546579.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | CG-P2-A3-D9 [N-(4-pyridylmethyl)-2,2-biimidazole]2, 1,4-diiodotetrafluorobenzene |
---|---|
Formula | C31 H26 F4 I2 N10 O |
Calculated formula | C31 H26 F4 I2 N10 O |
SMILES | [OH](C)[I]c1c(c(c([I][n]2ccc(cc2)Cn2c(ncc2)c2[nH]ccn2)c(c1F)F)F)F.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 | 13.4945 ± 0.0009 Å |
b | 14.8017 ± 0.001 Å |
c | 19.3714 ± 0.0013 Å |
α | 111.285 ± 0.002° |
β | 92.518 ± 0.002° |
γ | 112.668 ± 0.002° |
Cell volume | 3249.9 ± 0.4 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.0357 |
Residual factor for significantly intense reflections | 0.0275 |
Weighted residual factors for significantly intense reflections | 0.0615 |
Weighted residual factors for all reflections included in the refinement | 0.0654 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
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/1546579.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.