Formula N6O6F12S14H64C96
Reduced formula N3O3F6S7H32C48
Stoichiometry A3B3C6D7E32F48
Number of species 6
Number of atoms 198
Unique ID 1
Packing density 0.033
Dipole moment [Debye] 1.427
HOMO-LUMO gap (B3LYP) [eV] 2.280
HOMO (B3LYP) [eV] -4.935
LUMO (B3LYP) [eV] -2.656
Unit Dimer
GS Energy [eV] -306163.931
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 45.171 0.000 0.000 No
2 0.000 14.297 0.000 No
3 0.000 0.000 12.669 No
Lengths [Å] 45.171 14.297 12.669
Angles [°] 90.000 90.000 90.000
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