Information card for entry 2218373
Chemical name |
3,9-Dibromo-6,7-dihydro-5H-dibenzo[c,e]thiepine |
Formula |
C14 H10 Br2 S |
Calculated formula |
C14 H10 Br2 S |
SMILES |
Brc1cc2c(cc1)c1c(cc(Br)cc1)CSC2 |
Title of publication |
3,9-Dibromo-6,7-dihydro-5<i>H</i>-dibenzo[<i>c</i>,<i>e</i>]thiepine |
Authors of publication |
Zhang, Hai-Quan; Bao-Li; Yang, Guang-Di; Ma, Yu-Guang |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
6 |
Pages of publication |
o1027 |
a |
8.6629 ± 0.0012 Å |
b |
4.7219 ± 0.0005 Å |
c |
30.867 ± 0.003 Å |
α |
90° |
β |
93.72 ± 0.005° |
γ |
90° |
Cell volume |
1260 ± 0.3 Å3 |
Cell temperature |
291 ± 2 K |
Ambient diffraction temperature |
291 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0762 |
Residual factor for significantly intense reflections |
0.0381 |
Weighted residual factors for significantly intense reflections |
0.0709 |
Weighted residual factors for all reflections included in the refinement |
0.0777 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.007 |
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/2218373.html