Formula S14C100N8O6F4H90
Reduced formula S7C50N4O3F2H45
Stoichiometry A2B3C4D7E45F50
Number of species 6
Number of atoms 222
Unique ID 4
Packing density 0.028
Dipole moment [Debye] 12.926
HOMO-LUMO gap (B3LYP) [eV] 2.569
HOMO (B3LYP) [eV] -5.166
LUMO (B3LYP) [eV] -2.597
Unit Dimer
GS Energy [eV] -291980.774
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 37.265 0.000 0.000 No
2 0.000 17.643 0.000 No
3 0.000 0.000 14.921 No
Lengths [Å] 37.265 17.643 14.921
Angles [°] 90.000 90.000 90.000
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