Information card for entry 2210769
Chemical name |
1,5-Bis(3-bromothien-2-yl)-3-(3-nitrophenyl)pentane-1,5-dione |
Formula |
C19 H13 Br2 N O4 S2 |
Calculated formula |
C19 H13 Br2 N O4 S2 |
SMILES |
N(=O)(=O)c1cc(ccc1)C(CC(=O)c1sccc1Br)CC(=O)c1sccc1Br |
Title of publication |
1,5-Bis(3-bromo-2-thienyl)-3-(3-nitrophenyl)pentane-1,5-dione |
Authors of publication |
Yathirajan, H. S.; Sarojini, B. K.; Ashalatha, B. V; Narayana, B.; Bolte, Michael |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
10 |
Pages of publication |
o4554 - o4555 |
a |
17.5329 ± 0.0013 Å |
b |
15.6345 ± 0.0009 Å |
c |
7.4723 ± 0.0006 Å |
α |
90° |
β |
96.932 ± 0.006° |
γ |
90° |
Cell volume |
2033.3 ± 0.3 Å3 |
Cell temperature |
173 ± 2 K |
Ambient diffraction temperature |
173 ± 2 K |
Number of distinct elements |
6 |
Space group number |
9 |
Hermann-Mauguin space group symbol |
C 1 c 1 |
Hall space group symbol |
C -2yc |
Residual factor for all reflections |
0.0446 |
Residual factor for significantly intense reflections |
0.0423 |
Weighted residual factors for significantly intense reflections |
0.1097 |
Weighted residual factors for all reflections included in the refinement |
0.1119 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.036 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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