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Figure 5
(a) The hk1 scattering plane from tris-tert-butyl-1,3,5-benzene tricarboxamide that was used as the DSFU-Net input, and the corresponding output IFF(Q). Below is the IFF(Q) calculated from the known molecular structures (given in Table 5 of the supporting information) and the same calculated pattern corrected by the DW factor to make it consistent with the experimental scattering. (b) A plot of the mean square error between the DSFU-Net output IFF(Q) and the calculated IFF(Q) as the tert-butyl group is rotated about the N—C bond. Insets show the calculated IFF(Q) at different angles. Below, the published average structure of tris-tert-butyl-1,3,5-benzene tricarboxamide, with carbon, oxygen, nitrogen and hydrogen atoms shown in grey, red, blue and white, respectively. The hydrogen-bond interactions between the amide hydrogens and oxygen in the molecule are stacked above. A zoomed section highlighting the two tert-butyl orientations at each of the minima (palatinate purple and grey), the rotation axis (cyan line), and the formation of an additional hydrogen-bond-like interaction between an oxygen atom and a methyl hydrogen for α = 16° (circled in blue) is shown on the right. The black lines show the orientation chosen to have α = 0°.

IUCrJ
Volume 11| Part 1| January 2024| Pages 34-44
ISSN: 2052-2525
https://doi.org/10.1107/S2052252523009521