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Figure 2
Molecular structures and anisotropic displacement parameters (90% probability surfaces) for (a) rubrene, (b) BIPa and (c) KHOx, obtained from HAR and plotted with Olex2 (HF/def2-TZVP, with point charges and dipoles simulating the crystalline environment for rubrene and BIPa, or an explicit cluster of neighbouring molecules for KHOx). Corresponding representations based on the neutron data are shown in Fig. S3 in the supporting information.

ISSN: 2052-2525