The crystal structures, Hirshfeld surface analyses and energy frameworks of two hexathiapyrazinophane regioisomers; 2,5,8,11,14,17-hexathia-[9.9](2,6,3,5)-pyrazinophane and 2,5,8,11,14,17-hexathia-[9.9](2,5,3,6)-pyrazinophane
Authors of publication
Assoumatine, Tokouré; Stoeckli-Evans, Helen
Journal of publication
Acta Crystallographica Section E Crystallographic Communications
Year of publication
2020
Journal volume
76
Journal issue
7
Pages of publication
977
a
12.2613 ± 0.0008 Å
b
9.9564 ± 0.0006 Å
c
16.2828 ± 0.0012 Å
α
90°
β
90°
γ
90°
Cell volume
1987.8 ± 0.2 Å3
Cell temperature
223 ± 2 K
Ambient diffraction temperature
223 ± 2 K
Number of distinct elements
4
Space group number
60
Hermann-Mauguin space group symbol
P b c n
Hall space group symbol
-P 2n 2ab
Residual factor for all reflections
0.0347
Residual factor for significantly intense reflections
0.0245
Weighted residual factors for significantly intense reflections
0.0613
Weighted residual factors for all reflections included in the refinement
0.0635
Goodness-of-fit parameter for all reflections included in the refinement
