Information card for entry 1506655
Chemical name |
4-(4-Methoxy-2,6-dimethyl-phenyl)-1,3,5-trimethyl-pyridinium iodide |
Formula |
C17 H22 I N O |
Calculated formula |
C17 H22 I N O |
SMILES |
[I-].[n+]1(cc(c(c(c1)C)c1c(C)cc(cc1C)OC)C)C |
Title of publication |
Efficient synthesis and structural characteristics of zwitterionic twisted pi-electron system biaryls. |
Authors of publication |
Kang, Hu; Facchetti, Antonio; Stern, Charlotte L.; Rheingold, Arnold L.; Kassel, W. Scott; Marks, Tobin J. |
Journal of publication |
Organic letters |
Year of publication |
2005 |
Journal volume |
7 |
Journal issue |
17 |
Pages of publication |
3721 - 3724 |
a |
12.834 ± 0.002 Å |
b |
17.241 ± 0.003 Å |
c |
7.9026 ± 0.0013 Å |
α |
90° |
β |
100.799 ± 0.011° |
γ |
90° |
Cell volume |
1717.6 ± 0.5 Å3 |
Cell temperature |
153 ± 2 K |
Ambient diffraction temperature |
153 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0381 |
Residual factor for significantly intense reflections |
0.0288 |
Weighted residual factors for significantly intense reflections |
0.0659 |
Weighted residual factors for all reflections included in the refinement |
0.072 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.067 |
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/1506655.html