Formula S16C84N8O2F4H70
Reduced formula S8C42N4OF2H35
Stoichiometry AB2C4D8E35F42
Number of species 6
Number of atoms 184
Unique ID 5
Packing density 0.035
Dipole moment [Debye] 8.366
HOMO-LUMO gap (B3LYP) [eV] 2.308
HOMO (B3LYP) [eV] -5.116
LUMO (B3LYP) [eV] -2.808
Unit Dimer
GS Energy [eV] -288536.678
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 34.988 0.000 0.000 No
2 0.000 17.502 0.000 No
3 0.000 0.000 11.759 No
Lengths [Å] 34.988 17.502 11.759
Angles [°] 90.000 90.000 90.000
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