Information card for entry 2227184
Chemical name |
1-Benzoyl-3,6-diphenyl-1,4-dihydro-1,2,4,5-tetrazine |
Formula |
C21 H16 N4 O |
Calculated formula |
C21 H16 N4 O |
SMILES |
O=C(N1N=C(NN=C1c1ccccc1)c1ccccc1)c1ccccc1 |
Title of publication |
1-Benzoyl-3,6-diphenyl-1,4-dihydro-1,2,4,5-tetrazine |
Authors of publication |
Xu, Feng; Yang, Zhen-Zhen; Chen, Xiao-Fang; Zheng, Wen-Xiu |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2010 |
Journal volume |
66 |
Journal issue |
10 |
Pages of publication |
o2664 |
a |
7.11 ± 0.0019 Å |
b |
12.115 ± 0.003 Å |
c |
19.884 ± 0.006 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1712.8 ± 0.8 Å3 |
Cell temperature |
93 ± 2 K |
Ambient diffraction temperature |
93 ± 2 K |
Number of distinct elements |
4 |
Space group number |
19 |
Hermann-Mauguin space group symbol |
P 21 21 21 |
Hall space group symbol |
P 2ac 2ab |
Residual factor for all reflections |
0.0366 |
Residual factor for significantly intense reflections |
0.0334 |
Weighted residual factors for significantly intense reflections |
0.0827 |
Weighted residual factors for all reflections included in the refinement |
0.0845 |
Goodness-of-fit parameter for all reflections included in the refinement |
1 |
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/2227184.html