Information card for entry 2239284
Chemical name |
1-(4-Chlorophenyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one |
Formula |
C8 H6 Cl N3 O |
Calculated formula |
C8 H6 Cl N3 O |
SMILES |
Clc1ccc(n2nc[nH]c2=O)cc1 |
Title of publication |
1-(4-Chlorophenyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one |
Authors of publication |
Kattimani, Pramod P.; Kamble, Ravindra R.; Kumbar, Mahadev N.; Arunkashi, H. K.; Devarajegowda, H. C. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2014 |
Journal volume |
70 |
Journal issue |
4 |
Pages of publication |
o499 |
a |
6.5791 ± 0.0004 Å |
b |
7.2663 ± 0.0004 Å |
c |
9.3342 ± 0.0005 Å |
α |
80.121 ± 0.004° |
β |
85.042 ± 0.004° |
γ |
70.235 ± 0.004° |
Cell volume |
413.52 ± 0.04 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 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 |
0.0382 |
Residual factor for significantly intense reflections |
0.0335 |
Weighted residual factors for significantly intense reflections |
0.0911 |
Weighted residual factors for all reflections included in the refinement |
0.0937 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.056 |
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/2239284.html