Fig. 3: Experimental crystal structures of triangular and square macrocycles inspired by computational screening.
From: Bottom-up computational design of shape-selective organic macrocycles for humid CO2 capture
a,d, Molecular and superimposed space-filling representations of (+)-NDI-Δ (a) and P4 (d). b,e, Crystal packing structures of (+)-NDI-Δ (b) and P4 (e) (see also Supplementary Figs. 8 and 9). Grey, carbon; blue, nitrogen; red, oxygen; hydrogen atoms are omitted for clarity. c,f, Powder X-ray diffraction patterns of (+)-NDI-Δ (c) and P4 (f). Black, simulated from single crystal structure; red, acetone-exchanged crystals; blue, activated materials; green, amorphous P4.
