Information card for entry 2210354
Chemical name |
3,3'-Bis(2-thienylmethyl)4,4'-(butane-1,4-diyl)bis(4,5-dihydro-1H- 1,2,4-triazol-5-one) |
Formula |
C18 H20 N6 O2 S2 |
Calculated formula |
C18 H20 N6 O2 S2 |
SMILES |
c1ccc(s1)CC1=NNC(=O)N1CCCCN1C(Cc2cccs2)=NNC1=O |
Title of publication |
3,3'-Bis(2-thienylmethyl)-4,4'-(butane-1,4-diyl)bis(4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one) |
Authors of publication |
Ünver, Yasemin; Ustabaş, Reşat; Çoruh, Ufuk; Sancak, Kemal; Vázquez-López, Ezequiel M. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
9 |
Pages of publication |
o3938 - o3939 |
a |
9.6148 ± 0.0015 Å |
b |
7.2699 ± 0.0011 Å |
c |
13.523 ± 0.002 Å |
α |
90° |
β |
95.289 ± 0.003° |
γ |
90° |
Cell volume |
941.2 ± 0.2 Å3 |
Cell temperature |
173 ± 2 K |
Ambient diffraction temperature |
173 ± 2 K |
Number of distinct elements |
5 |
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 |
0.0719 |
Residual factor for significantly intense reflections |
0.0434 |
Weighted residual factors for significantly intense reflections |
0.0956 |
Weighted residual factors for all reflections included in the refinement |
0.1022 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.923 |
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/2210354.html