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
9.4078 ± 0.0007 Å
b
9.2511 ± 0.0007 Å
c
11.6953 ± 0.0008 Å
α
90°
β
105.722 ± 0.008°
γ
90°
Cell volume
979.79 ± 0.13 Å3
Cell temperature
223 ± 2 K
Ambient diffraction temperature
223 ± 2 K
Number of distinct elements
4
Space group number
14
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Residual factor for all reflections
0.053
Residual factor for significantly intense reflections
0.0424
Weighted residual factors for significantly intense reflections
0.1046
Weighted residual factors for all reflections included in the refinement
0.1084
Goodness-of-fit parameter for all reflections included in the refinement
