Information card for entry 1542975
Chemical name |
Bis[4-(5-anilino-1,3,4-thiadiazol-2-yl)pyridinium] sulfate |
Formula |
C26 H22 N8 O4 S3 |
Calculated formula |
C26 H22 N8 O4 S3 |
SMILES |
s1c(nnc1Nc1ccccc1)c1cc[nH+]cc1.s1c(nnc1Nc1ccccc1)c1cc[nH+]cc1.S(=O)(=O)([O-])[O-] |
Title of publication |
Bis[4-(5-anilino-1,3,4-thiadiazol-2-yl)pyridinium] sulfate |
Authors of publication |
Bharti, Akhilesh; Nath, Paras; Bharati, Pooja; Gupta, Sushil K.; Bharty, Manoj K. |
Journal of publication |
IUCrData |
Year of publication |
2016 |
Journal volume |
1 |
Journal issue |
3 |
Pages of publication |
x160446 |
a |
7.4551 ± 0.0008 Å |
b |
11.9212 ± 0.0013 Å |
c |
15.1931 ± 0.0016 Å |
α |
90.605 ± 0.006° |
β |
99.245 ± 0.005° |
γ |
105.408 ± 0.006° |
Cell volume |
1282.8 ± 0.2 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0356 |
Residual factor for significantly intense reflections |
0.0301 |
Weighted residual factors for significantly intense reflections |
0.0711 |
Weighted residual factors for all reflections included in the refinement |
0.0742 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.073 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/1542975.html