Information card for entry 2231407
Chemical name |
1,7,8,9,10,10-Hexachloro-4-(thiophen-2-ylmethyl)-4- azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione |
Formula |
C14 H7 Cl6 N O2 S |
Calculated formula |
C14 H7 Cl6 N O2 S |
SMILES |
[C@]12([C@H]3C(=O)N(C(=O)[C@H]3[C@@](C(=C1Cl)Cl)(C2(Cl)Cl)Cl)Cc1cccs1)Cl |
Title of publication |
1,7,8,9,10,10-Hexachloro-4-(thiophen-2-ylmethyl)-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione |
Authors of publication |
Manohar, R.; Harikrishna, M.; Ramanathan, C. R.; SureshKumar, M.; Gunasekaran, K. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
9 |
Pages of publication |
o2391 |
a |
23.8136 ± 0.001 Å |
b |
23.8136 ± 0.001 Å |
c |
12.624 ± 0.0009 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
7158.9 ± 0.7 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
6 |
Space group number |
88 |
Hermann-Mauguin space group symbol |
I 41/a :2 |
Hall space group symbol |
-I 4ad |
Residual factor for all reflections |
0.0815 |
Residual factor for significantly intense reflections |
0.0371 |
Weighted residual factors for significantly intense reflections |
0.068 |
Weighted residual factors for all reflections included in the refinement |
0.0745 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.821 |
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/2231407.html