Charge transfer materials are important components of organic electronics for applications in OLED, solar batteries and transistors. Structure-properties relations for this series of materials, including shapes of their crystals, were studied experimentally and computationally in connection with their internal structure using X-ray diffraction. For binary donor-acceptor materials (a) structures formed by molecular stacks (b) were found. Experimental (c) and computational (d) studies demonstrated that molecular stacks are oriented along elongated direction of the crystals. These knowledge are important for design and fabrication of devices based on CT materials.