Figure 4
Detail of the hydrogen-bond network of TFA form I in two orientations, showing the hydrogen bonds (red dotted lines) and the deformation of the electron density calculated by TONTO (Capelli et al., 2014). The differing molecular orbitals for O15 and O16 are clearly visible. Negative electron density is shown with green surfaces and positive electron density is shown with red (threshold level −0.25, Res/Å). Ellipsoids of carbon atoms are shown in grey, nitrogen blue, oxygen red and hydrogen white. |