Formula S4C36N4O8H30
Reduced formula S2C18N2O4H15
Stoichiometry A2B2C4D15E18
Number of species 5
Number of atoms 82
Unique ID 20
Packing density 0.054
Dipole moment [Debye] 8.866
HOMO-LUMO gap (B3LYP) [eV] 2.676
HOMO (B3LYP) [eV] -5.444
LUMO (B3LYP) [eV] -2.768
Unit Dimer
GS Energy [eV] -103510.911
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 21.450 0.000 0.000 No
2 0.000 10.233 0.000 No
3 0.000 0.000 8.548 No
Lengths [Å] 21.450 10.233 8.548
Angles [°] 90.000 90.000 90.000
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