Topological parameters for intermolecular interactions in dimers of 2 (major disordered component) [values of V(r), G(r) and H(r) are expressed in kJ mol−1 bohr−3 and De = −0.5 × V(r) in kcal mol−1].
Interaction | R ij (Å) | ρ(r) (e Å−3) | ∇2ρ(r) (e Å−5) | V(r) | G(r) | H(r) | D e | |
---|---|---|---|---|---|---|---|---|
D1 | ||||||||
N1–H1⋯O6 | 1.742 | 0.301 | 2.767 | −120.0 | 97.7 | −22.3 | 1.23 | 14.4 |
D2 | ||||||||
C12A–H121⋯N2 | 2.736 | 0.046 | 0.596 | −9.1 | 12.7 | 3.6 | 0.72 | 1.1 |
D4 | ||||||||
C8–H83⋯O4 | 2.710 | 0.041 | 0.513 | −8.5 | 11.2 | 2.7 | 0.76 | 1.0 |
D5 | ||||||||
C8–H81⋯N2 | 2.476 | 0.064 | 0.841 | −13.3 | 18.1 | 4.8 | 0.74 | 1.6 |