Information card for entry 1506656
Chemical name |
4-(4-Hydroxy-2,6-dimethyl-phenyl)-1,3,5-trimethyl-pyridinium iodide |
Formula |
C16 H22 I N O2 |
Calculated formula |
C16 H22 I N O2 |
SMILES |
[I-].Oc1cc(c(c2c(c[n+](cc2C)C)C)c(c1)C)C.O |
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 |
27.251 ± 0.007 Å |
b |
11.561 ± 0.0018 Å |
c |
11.868 ± 0.003 Å |
α |
90° |
β |
109.661 ± 0.015° |
γ |
90° |
Cell volume |
3521 ± 1.4 Å3 |
Cell temperature |
153 ± 2 K |
Ambient diffraction temperature |
153 ± 2 K |
Number of distinct elements |
5 |
Space group number |
15 |
Hermann-Mauguin space group symbol |
C 1 2/c 1 |
Hall space group symbol |
-C 2yc |
Residual factor for all reflections |
0.0455 |
Residual factor for significantly intense reflections |
0.032 |
Weighted residual factors for significantly intense reflections |
0.0756 |
Weighted residual factors for all reflections included in the refinement |
0.084 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.029 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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The link is:
https://www.crystallography.net/1506656.html