Table 3. Numerical (top) and graphical (bottom) comparison of the topological parameters, SBFA and theory (italics), of form II .
Synthon | ρ (e Å−3) | ∇2ρ (e Å−5) | R ij (Å) | ∊ | G (kJ mol−1 bohr−3) | V(kJ mol−1 bohr−3) | |V|/G |
---|---|---|---|---|---|---|---|
O2—H2⋯N1 | 0.34 | 2.5 | 1.738 | 0.05 | 97.24 | −127.61 | 1.31 |
0.41 | 0.8 | 1.734 | 0.03 | 84.77 | −147.80 | 1.74 | |
O1—H1⋯N2 | 0.31 | 2.4 | 1.7663 | 0.06 | 85.87 | −107.93 | 1.26 |
0.36 | 1.5 | 1.7666 | 0.04 | 83.58 | −125.43 | 1.50 | |
C9—H9⋯O1 | 0.05 | 0.8 | 2.5076 | 0.21 | 16.64 | −10.98 | 0.66 |
0.05 | 0.7 | 2.4816 | 0.19 | 15.02 | −10.68 | 0.71 | |
C20—H20⋯O2 | 0.03 | 0.6 | 2.6806 | 0.44 | 11.30 | −7.16 | 0.63 |
0.03 | 0.6 | 2.6167 | 0.21 | 12.12 | −7.98 | 0.66 | |
C11—H11⋯C6 | 0.04 | 0.8 | 2.5472 | 0.97 | 16.42 | −10.58 | 0.64 |
0.08 | 0.5 | 2.5301 | 0.08 | 14.02 | −13.24 | 0.94 | |
C4—H4⋯N1 | 0.04 | 0.5 | 2.7078 | 0.44 | 9.45 | −6.65 | 0.70 |
0.04 | 0.5 | 2.6603 | 0.11 | 14.71 | −9.92 | 0.67 | |
C8—H8⋯N3 | 0.03 | 0.6 | 2.6795 | 1.18 | 12.15 | −7.66 | 0.63 |
0.03 | 0.6 | 2.633 | 0.01 | 11.66 | −8.69 | 0.75 |