Formula S2C34N6O4H28
Reduced formula SC17N3O2H14
Stoichiometry AB2C3D14E17
Number of species 5
Number of atoms 74
Unique ID 15
Packing density 0.061
Dipole moment [Debye] 4.914
HOMO-LUMO gap (B3LYP) [eV] 2.599
HOMO (B3LYP) [eV] -4.683
LUMO (B3LYP) [eV] -2.083
Unit Dimer
GS Energy [eV] -74526.488
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 23.739 0.000 0.000 No
2 0.000 11.561 0.000 No
3 0.000 0.000 5.113 No
Lengths [Å] 23.739 11.561 5.113
Angles [°] 90.000 90.000 90.000
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