their requirements for crystal excellent and high mobility have prompted the improvement of extra crystal supplies (Cho et al., 2020; Sharma et al., 2020; and Chen et al., 2021). Consequently, the relationship between the structure and charge mobility, specifically the direction of mobility, becomes a vital area of study. This can be also an urgent situation that is definitely to become solved by theoretical calculations (Chen et al., 2014; Chen et al., 2016; Yang et al., 2016; Rehn et al., 2018; and Chen X. et al., 2019). In organic semiconductor crystals, non-covalent interactions such as hydrogen bonding, stacking, CH and anion/ cation interactions play substantial roles in quite a few elements (Wang et al., 2017). They not simply have an important effect on controlling the molecular structure but additionally play a decisive part in the properties of supplies (Ma et al., 2016; Benito-Hern dez et al., 2018; Nowak-Kr and W thner, 2019; and Xing et al., 2021). In actual fact, a great deal perform has been carried out to evaluate the relationship among the crystalline structure and material properties. Among them, charge mobility is among the most vital elements of organic semiconductor crystals, as seen from the truth that the mobilities of organic semiconductor crystals have been greatly improved given that it was very first employed in transistors. An incredible deal of experimental and theoretical EGFR/ErbB1/HER1 Compound research research has focused around the improvement from the charge mobility (Zhang et al., 2013; He et al., 2018; Ozdemir et al., 2018; Chen et al., 2019b; and Liu Y. et al., 2020). By changing the length and position with the side chain of a number of sorts of semiconducting supplies, Wang and Grozema et al. have modified the molecular packing pattern and as a result changed the charge mobility (Grozema et al., 2002; Lei et al., 2013; and Wang et al., 2013). Additionally, earlier studies have also found that the induced charge transfer price increases together with the lower within the stacking distance between molecules. Anthory et al. have also discovered that controlling the general kind of interaction present inside the crystal (herringbone vs stacking) can enhance the transport overall performance of organic semiconductors (Anthony, 2006). But what’s the precise element that influences the transport ability when the crystal interaction is altered A great deal of investigation efforts have already been place to recognize the aspect(s), and hopping CCR2 supplier barrier and carrier power level had once been viewed as the causes (Fornari and Troisi, 2014). But Shuai et al. think that the electronic coupling may be the determining issue (Geng et al., 2019). Basically, higher charge mobilities are specifically what researchers want, but although a lot of research happen to be carried out, persons nevertheless can not come up with a certain partnership that connects the structures to their transport abilities. Here, we aim to search for the rule of adjust and influence regularities of their carrier transport properties in all directions to offer a systematic explanation. To attain this purpose, a series of symmetric alkoxy-substituted bis-1,3,4-oxadiazole derivatives (BOXD-o, BOXD-m, BOXD-p, BOXD-D, and BOXD-T) (CCDC numbers are 293679, 1448062, 1875779, and 1875781-1875783, respectively) has been chosen, which has been synthesized by Wang et al. (Chen et al., 2019a). The molecules only differ by their positions of substituents, but the crystal structures formed by these molecules are radically distinctive, although the molecular skeleton remains largely equivalent. Even BOXD-o has two kinds of crystal structure arrange