Formula S18C128N10O2F6H106
Reduced formula S9C64N5OF3H53
Stoichiometry AB3C5D9E53F64
Number of species 6
Number of atoms 270
Unique ID 3
Packing density 0.038
Dipole moment [Debye] 14.560
HOMO-LUMO gap (B3LYP) [eV] 2.837
HOMO (B3LYP) [eV] -5.303
LUMO (B3LYP) [eV] -2.466
Unit Dimer
GS Energy [eV] -364854.403
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 47.685 0.000 0.000 No
2 0.000 16.416 0.000 No
3 0.000 0.000 11.699 No
Lengths [Å] 47.685 16.416 11.699
Angles [°] 90.000 90.000 90.000
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