Information card for entry 2012019
Chemical name |
4,7-bis[(4-pyridinium)ethynyl]-2,1,3-benzothiadiazole diperchlorate |
Formula |
C20 H12 Cl2 N4 O8 S |
Calculated formula |
C20 H12 Cl2 N4 O8 S |
SMILES |
Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].s1nc2c(ccc(c2n1)C#Cc1cc[nH+]cc1)C#Cc1cc[nH+]cc1 |
Title of publication |
4,7-Bis(4-pyridylethynyl)-2,1,3-benzothiadiazole and its dipyridinium diperchlorate |
Authors of publication |
Akhtaruzzaman, Md.; Tomura, Masaaki; Yamashita, Yoshiro |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2001 |
Journal volume |
57 |
Journal issue |
6 |
Pages of publication |
751 - 753 |
a |
5.1097 ± 0.0003 Å |
b |
24.4522 ± 0.0016 Å |
c |
17.8489 ± 0.0013 Å |
α |
90° |
β |
92.281 ± 0.005° |
γ |
90° |
Cell volume |
2228.3 ± 0.3 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
6 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.1236 |
Residual factor for significantly intense reflections |
0.0606 |
Weighted residual factors for all reflections included in the refinement |
0.2045 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.999 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2012019.html