Information card for entry 2206938
Chemical name |
3,6-Bis(4-chlorophenyl)-1-isobutyryl-1,4-dihydro-1,2,4,5-tetrazine |
Formula |
C18 H16 Cl2 N4 O |
Calculated formula |
C18 H16 Cl2 N4 O |
SMILES |
C(C)(C)C(=O)N1N=C(NN=C1c1ccc(Cl)cc1)c1ccc(Cl)cc1 |
Title of publication |
3,6-Bis(4-chlorophenyl)-1-isobutyryl-1,4-dihydro-1,2,4,5-tetrazine |
Authors of publication |
Guo-Wu Rao; Wei-Xiao Hu |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
10 |
Pages of publication |
o3276 - o3277 |
a |
7.268 ± 0.004 Å |
b |
11.813 ± 0.001 Å |
c |
21.282 ± 0.003 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1827.2 ± 1 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
5 |
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 |
0.1658 |
Residual factor for significantly intense reflections |
0.0399 |
Weighted residual factors for significantly intense reflections |
0.0879 |
Weighted residual factors for all reflections included in the refinement |
0.1215 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.988 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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