Information card for entry 2015176
Chemical name |
2,3,5,6-tetrachlorobenzene-1,4-dicarbonitrile‒pyrene (1/1) |
Formula |
C24 H10 Cl4 N2 |
Calculated formula |
C24 H10 Cl4 N2 |
SMILES |
c1cc2ccc3c4c2c(c1)ccc4ccc3.N#Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C#N |
Title of publication |
1:1 Complexes of 2,3,5,6-tetrachlorobenzene-1,4-dicarbonitrile with pyrene and phenanthrene: pseudo-isomorphs |
Authors of publication |
Britton, Doyle |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
11 |
Pages of publication |
o662 - o664 |
a |
7.0679 ± 0.0018 Å |
b |
15.983 ± 0.004 Å |
c |
8.907 ± 0.002 Å |
α |
90° |
β |
104.78 ± 0.01° |
γ |
90° |
Cell volume |
972.9 ± 0.4 Å3 |
Cell temperature |
174 ± 2 K |
Ambient diffraction temperature |
174 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.041 |
Residual factor for significantly intense reflections |
0.032 |
Weighted residual factors for significantly intense reflections |
0.077 |
Weighted residual factors for all reflections included in the refinement |
0.081 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.06 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2015176.html