Table 6 Approximate CSMs of unit cells of MOFs, calculated with the Hungarian algorithm
From: Continuous symmetry and chirality measures: approximate algorithms for large molecular structures
Name | UHM-25-Ala-Boc [57] | rht-MOF-pyr [58] | MUF-22 [59] |
|---|---|---|---|
COD ID | 4002650 | 4003149 | 4002646 |
Formula | C36H32Cu2NO13 | C33H15Cu6N6O19 | C48H36N4O12Zn3 |
Space group | P432 | \({\text{Fm}}\overline{3}{\text{m}}\) | \({\text{R}}\overline{3}{\text{c}}\) |
Number of atoms | 12,000 | 7552 | 2565 |
S(Cs) | 0.0601 | 0.0001 | 12.7755 |
S(Ci) | 0.0608 | 0.0000 | 0.0000 |
S(C2) | 0.0000 | 0.0001 | 12.7755 |
S(C3) | 0.0000 | 0.0000 | 34.0055 |
S(C4) | 0.0000 | 0.0000 | 35.6589 |
S(S4) | 0.0608 | 0.0000 | 35.6611 |
S(S6) | 0.0608 | 0.0000 | 40.8096 |