| Chemical name |
(1R,3S,4S,6R)-1,2,3,4,5,6-hexabromo-1,2,3,4,5,6-hexahydropentalene– (1R,2R,4S,5S)-1,2,3,4,5,6-hexabromo-1,2,4,5-tetrahydropentalene (1/1) |
| Formula |
C16 H10 Br12 |
| Calculated formula |
C16 H10 Br12 |
| SMILES |
Br[C@@H]1[C@@H](Br)C(=C2C1=C(Br)[C@H]([C@@H]2Br)Br)Br.Br[C@@H]1[C@@H](Br)C2=C([C@H]1Br)[C@H]([C@@H]([C@H]2Br)Br)Br |
| Title of publication |
A 1:1 cocrystal of (1<i>R</i>,3<i>S</i>,4<i>S</i>,6<i>R</i>)-1,2,3,4,5,6-hexabromo-1,2,3,4,5,6-hexahydropentalene and (1<i>R</i>,2<i>R</i>,4<i>S</i>,5<i>S</i>)-1,2,3,4,5,6-hexabromo-1,2,4,5-tetrahydropentalene |
| Authors of publication |
Hökelek, Tuncer; Günbaş, Duygu D.; Algı, Fatih; Balcı, Metin |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2006 |
| Journal volume |
62 |
| Journal issue |
6 |
| Pages of publication |
o2466 - o2468 |
| a |
8.258 ± 0.002 Å |
| b |
8.483 ± 0.002 Å |
| c |
10.85 ± 0.005 Å |
| α |
72.274 ± 0.003° |
| β |
71.128 ± 0.003° |
| γ |
69.733 ± 0.002° |
| Cell volume |
658.6 ± 0.4 Å3 |
| Cell temperature |
298 ± 2 K |
| Ambient diffraction temperature |
298 ± 2 K |
| Number of distinct elements |
3 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.1307 |
| Residual factor for significantly intense reflections |
0.1233 |
| Weighted residual factors for significantly intense reflections |
0.291 |
| Weighted residual factors for all reflections included in the refinement |
0.299 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.361 |
| Diffraction radiation wavelength |
1.54184 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
