Table 1 Structural properties of the optimized DIP molecular crystal
Name | Di-indenoperylene (DIP) |
|---|---|
Formula | C64 H32 |
Lattice parameter (Å) | a = 7.1709 |
b = 8.5496 | |
c = 16.7981 | |
Angle | β = 92.416° |
Spacegroup | P21/C (B-unique, cell 3) |
Volume | 1028.95 |
Bravais lattice | Primitive-centered monoclinic |