Information card for entry 2208426
Chemical name |
3,4,4-Trichloro-1-[4-(2-fluorophenyl)piperazinyl]-1-(n-hexadecylsulfanyl)- 2-nitrobuta-1,3-diene |
Formula |
C30 H45 Cl3 F N3 O2 S |
Calculated formula |
C30 H45 Cl3 F N3 O2 S |
SMILES |
ClC(=C(Cl)C(N(=O)=O)=C(SCCCCCCCCCCCCCCCC)N1CCN(CC1)c1ccccc1F)Cl |
Title of publication |
3,4,4-Trichloro-1-[4-(2-fluorophenyl)piperazinyl]-1-(<i>n</i>-hexadecylsulfanyl)-2-nitrobuta-1,3-diene |
Authors of publication |
Ibis, Cemil; Sayil, M. Cigdem; Ozkok, F. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
3 |
Pages of publication |
o1147 - o1148 |
a |
7.0852 ± 0.0004 Å |
b |
8.3609 ± 0.0002 Å |
c |
30.031 ± 0.002 Å |
α |
83.958 ± 0.007° |
β |
89.631 ± 0.009° |
γ |
71.03 ± 0.007° |
Cell volume |
1672.3 ± 0.17 Å3 |
Cell temperature |
293.5 K |
Number of distinct elements |
7 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for significantly intense reflections |
0.057 |
Weighted residual factors for all reflections included in the refinement |
0.069 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.046 |
Diffraction radiation wavelength |
0.7107 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2208426.html