Information card for entry 2222193
Chemical name |
3,5-Bis(4-methoxyphenyl)-1H-1,2,4-triazole monohydrate |
Formula |
C16 H17 N3 O3 |
Calculated formula |
C16 H17 N3 O3 |
SMILES |
COc1ccc(cc1)c1n[nH]c(c2ccc(cc2)OC)n1.O |
Title of publication |
3,5-Bis(4-methoxyphenyl)-1<i>H</i>-1,2,4-triazole monohydrate |
Authors of publication |
Wang, Hai-Ying; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
6 |
Pages of publication |
o1260 |
a |
6.9948 ± 0.0018 Å |
b |
11.125 ± 0.003 Å |
c |
11.184 ± 0.003 Å |
α |
110.603 ± 0.004° |
β |
107.932 ± 0.003° |
γ |
95.69 ± 0.004° |
Cell volume |
753.7 ± 0.3 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 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 |
0.0688 |
Residual factor for significantly intense reflections |
0.0515 |
Weighted residual factors for significantly intense reflections |
0.1224 |
Weighted residual factors for all reflections included in the refinement |
0.1339 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.047 |
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/2222193.html