xes along with a smaller slip distance along the molecular lengthy axes could be observed (x two.84 and y 1.92 than those in 1 dimers, but the distance of intermolecular interactions is similar at 3.43 (z). Molecule 2 and molecule 4 stack with comparable displacement along the molecular lengthy and short axes are shown in Figure 1. At the similar time, herringbone arrangement also is often found. You will discover two sorts of primary relative directions forFrontiers in Chemistry | frontiersin.orgNovember 2021 | Volume 9 | ArticleWang et al.Charge Mobility of BOXD CrystalFIGURE two | Crystal structures and crystal cell directions of BOXD-o1, BOXD-o2, BOXD-p, BOXD-D, and BOXD-T.the arrangements between the a and b layers: for molecular 1 and molecular four, the angle involving lengthy axes is 81.6() and the dihedral angle between two molecule planes is 4.4(), but involving molecular 2 and molecular three, the extended axis angle along with the dihedral angle slightly changed and became 80.7() and two.3(). For the b layers, you will find also two sorts of principal relative directions, however the angle between the long axes and dihedral angle of two molecule planes are identical, that are 81.six() and 4.four(), respectively. Two crystal structures of BOXD-o have been obtained so far (Figure two). The stacking slip distance amongst BOXD-o-1 along the long axis (y) is 0.40 distance along the brief axis is 1.72 (x), as well as the distance from interactions is 3.52 (z). Within this crystal structure, herringbone arrangement also may be found in various layers. The distance in the nearest adjacent IL-8 list molecules is 10.64 the long axis of these two molecules is almost perpendicular to each and every other that is 89.five and the dihedral angle of two molecular planes is 27.six(Figure S1). Molecules in BOXD-o-2 show unique stacking having a get in touch with distance of three.37 (z), and displacement from the nearest molecules in stacking along the molecular lengthy axis is substantially longer than it is actually in BOXD-o-1, which is five.75 (y), and also the slip distance along the molecular short axis is about 0.81 (x). The lengthy axis angle of key herringbone arrangement is 57.two as well as the dihedral angle of two molecule planes is about 61.7 with a distance of two molecules becoming 9.32 (Figure S2) Molecules in BOXD-p Brd Formulation exhibit a planar molecular structure, with the existence of both stacking and herringbone arrangement. Inside the stacking, the slipping distance along the molecular long axis and brief axis in the nearest adjacent molecules is about five.37 (y) and 1.11 (x), respectively, along with the contact distance is at three.38 (z). In the herringbone arrangement, the extended axis angle is about 35.six which is significantly smaller sized than other packing modes, but the dihedral angle is as substantial as 67.8than other molecules (Figure S3). There is absolutely no herringbone arrangement within the BOXD-D crystal, the slip distance of theFrontiers in Chemistry | frontiersin.orgNovember 2021 | Volume 9 | ArticleWang et al.Charge Mobility of BOXD CrystalTABLE 1 | Crystal structure data of BOXD-o1, BOXD-o2, BOXD-p, BOXD-D, and BOXD-T. stacking Total distance x y z Herringbone arrangemen Total distance m-p1 four.91 1.27 three.22 three.47 D m-p2 eight.41 1.51 7.63 3.39 m-p3 6.16 81.6 four.four m-p5 four.86 two.84 1.92 three.43 m-p4 10.76 80.7 2.six m-p6 8.32 1.25 7.42 3.38 m-p7 6.17 80.7 two.three o1-p1 three.94 1.72 0.40 three.52 m-p8 9.16 80.7 2.6 o2-p3 6.71 0.81 5.75 three.37 o1-p2 ten.64 89.5 27.six p-p1 six.42 1.11 five.37 three.38 o2-p1 9.31 57.two 61.7 D-p1 six.41 0.67 5.44 3.32 o2-p2 9.32 57.two 61.7 D-p2 13.28 0.32 12.7 3.52 p 9.11 35.6 67.eight T-p2 8.46 six.02 5.15 two.97 T-p1 5.70 75.0 22.FI