Information card for entry 2229572
Chemical name |
4-Benzyl-3-[(1-oxidoethylidene)amino]-1-phenyl-4,5-dihydro-1<i>H</i>- 1,2,4-triazol-5-iminium |
Formula |
C17 H17 N5 O |
Calculated formula |
C17 H17 N5 O |
SMILES |
N1(=NC(N(C=1N)Cc1ccccc1)=NC(=O)C)c1ccccc1 |
Title of publication |
4-Benzyl-3-[(1-oxidoethylidene)amino]-1-phenyl-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-iminium |
Authors of publication |
Chernyshev, Victor M.; Mazharova, Anna G.; Rybakov, Victor B. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
4 |
Pages of publication |
o870 - o871 |
a |
10.262 ± 0.002 Å |
b |
15.24 ± 0.003 Å |
c |
10.967 ± 0.002 Å |
α |
90° |
β |
113.86 ± 0.02° |
γ |
90° |
Cell volume |
1568.6 ± 0.6 Å3 |
Cell temperature |
295 ± 2 K |
Ambient diffraction temperature |
295 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.0947 |
Residual factor for significantly intense reflections |
0.059 |
Weighted residual factors for significantly intense reflections |
0.1383 |
Weighted residual factors for all reflections included in the refinement |
0.16 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.032 |
Diffraction radiation wavelength |
0.56085 Å |
Diffraction radiation type |
AgKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2229572.html