Powder X-ray diffraction as a powerful tool to exploit in organic electronics: shedding light on the first N,N',N''-trialkyldiindolocarbazole.

The first crystal structure of a fully N-alkylated diindolocarbazole derivative, namely, 5,8,14-tributyldiindolo[3,2-b;2',3'-h]carbazole (1, CHN), has been determined from laboratory powder X-ray diffraction (PXRD) data. A complex trigonal structure with a high-volume unit cell of 12987 Å was found, with a very long a(=b) [52.8790 (14) Å] and a very short c [5.