Formula S2C32N6O8H20
Reduced formula SC16N3O4H10
Stoichiometry AB3C4D10E16
Number of species 5
Number of atoms 68
Unique ID 24
Packing density 0.099
Dipole moment [Debye] 6.657
HOMO-LUMO gap (B3LYP) [eV] 2.102
HOMO (B3LYP) [eV] -4.921
LUMO (B3LYP) [eV] -2.819
Unit Dimer
GS Energy [eV] -80505.734
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 23.185 0.000 0.000 No
2 0.000 8.676 0.000 No
3 0.000 0.000 4.362 No
Lengths [Å] 23.185 8.676 4.362
Angles [°] 90.000 90.000 90.000
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