Formula S10C134N8O6F8H106
Reduced formula S5C67N4O3F4H53
Stoichiometry A3B4C4D5E53F67
Number of species 6
Number of atoms 272
Unique ID 10
Packing density 0.033
Dipole moment [Debye] 15.187
HOMO-LUMO gap (B3LYP) [eV] 2.629
HOMO (B3LYP) [eV] -5.056
LUMO (B3LYP) [eV] -2.427
Unit Dimer
GS Energy [eV] -295037.710
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 49.144 0.000 0.000 No
2 0.000 15.514 0.000 No
3 0.000 0.000 12.566 No
Lengths [Å] 49.144 15.514 12.566
Angles [°] 90.000 90.000 90.000
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web