Formula S4C32N6O2F2H22
Reduced formula S2C16N3OFH11
Stoichiometry ABC2D3E11F16
Number of species 6
Number of atoms 68
Unique ID 17
Packing density 0.050
Dipole moment [Debye] 1.531
HOMO-LUMO gap (B3LYP) [eV] 2.787
HOMO (B3LYP) [eV] -5.300
LUMO (B3LYP) [eV] -2.513
Unit Dimer
GS Energy [eV] -95366.425
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 24.825 0.000 0.000 No
2 0.000 8.184 0.000 No
3 0.000 0.000 9.058 No
Lengths [Å] 24.825 8.184 9.058
Angles [°] 90.000 90.000 90.000
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