Information card for entry 2010645
Chemical name |
4-[(4-Hydroxybenzylidene)amino]-1,2,4-triazole Hemihydrate |
Formula |
C9 H9 N4 O1.5 |
Calculated formula |
C9 H9 N4 O1.5 |
SMILES |
N(=C\c1ccc(cc1)O)/n1cnnc1.O |
Title of publication |
4-(4-Hydroxybenzylideneamino)-4<i>H</i>-1,2,4-triazole hemihydrate |
Authors of publication |
Zhu, Dun-Ru; Xu, Yan; Liu, Yong-Jiang; Song, You; Zhang, Yong; You, Xiao-Zeng |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2000 |
Journal volume |
56 |
Journal issue |
2 |
Pages of publication |
242 - 243 |
a |
14.134 ± 0.002 Å |
b |
12.491 ± 0.002 Å |
c |
12.063 ± 0.002 Å |
α |
90° |
β |
119.483 ± 0.01° |
γ |
90° |
Cell volume |
1853.9 ± 0.5 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
4 |
Space group number |
15 |
Hermann-Mauguin space group symbol |
C 1 2/c 1 |
Hall space group symbol |
-C 2yc |
Residual factor for all reflections |
0.0874 |
Residual factor for significantly intense reflections |
0.0567 |
Weighted residual factors for all reflections |
0.1847 |
Weighted residual factors for all reflections included in the refinement |
0.1554 |
Goodness-of-fit parameter for all reflections |
1.102 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.166 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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The link is:
https://www.crystallography.net/2010645.html