Information card for entry 2018051
Chemical name |
(<i>E</i>,<i>E</i>)-<i>N</i>,<i>N</i>'-bis(4-nitrobenzylidene)benzene- 1,4-diamine |
Formula |
C20 H14 N4 O4 |
Calculated formula |
C20 H14 N4 O4 |
SMILES |
c1(ccc(cc1)N(=O)=O)/C=N/c1ccc(/N=C/c2ccc(cc2)N(=O)=O)cc1 |
Title of publication |
Conformational polymorphism of (<i>E</i>,<i>E</i>)-<i>N</i>,<i>N</i>'-bis(4-nitrobenzylidene)benzene-1,4-diamine |
Authors of publication |
Collas, Alain; Zeller, Matthias; Blockhuys, Frank |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
5 |
Pages of publication |
o171 - o174 |
a |
6.9357 ± 0.0007 Å |
b |
7.3036 ± 0.0007 Å |
c |
8.8768 ± 0.0008 Å |
α |
73.295 ± 0.001° |
β |
82.707 ± 0.001° |
γ |
88.071 ± 0.001° |
Cell volume |
427.2 ± 0.07 Å3 |
Cell temperature |
173 ± 2 K |
Ambient diffraction temperature |
173 ± 2 K |
Number of distinct elements |
4 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0496 |
Residual factor for significantly intense reflections |
0.0418 |
Weighted residual factors for significantly intense reflections |
0.101 |
Weighted residual factors for all reflections included in the refinement |
0.106 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.08 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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