Construction of an organic crystal structural model based on combined electron and powder X-ray diffraction data and the charge flipping algorithm.
The structure of an organic dye 1,5-diaminoanthraquinone (DAAQ) nanowire was studied by both electron diffraction and X-ray powder diffraction. The unit cell of the crystal was determined from a series of tilted selected area electron diffraction patterns (monoclinic: a=3.78 Å, b=9.73 Å, c=15.01 Å and β=82.4 °). By using precession electron diffraction, the following extinction conditions were determined, 0k0: k=2n and 00l: l=2n, which give the space group as P2₁/C (no. 14). The powder charge flipping algorithm was applied to resolve the phase problem and the structural model of the DAAQ crystal was built.
Wu
Jinsong
J
Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA. jinsong-wu@northwestern.edu
Sheng Zhao
Yong
Y
Hu
Hefei
H
Huang
Jiaxing
J
Zuo
Jian-Min
JM
Dravid
Vinayak P
VP
D000465:Algorithms; D000880:Anthraquinones / Q000737:chemistry; D018360:Crystallography, X-Ray / Q000379:methods*; D004583:Electrons; D008958:Models, Molecular; D053770:Nanowires / Q000737:chemistry; D033362:Powder Diffraction
D000880:Anthraquinones; C525003:1,5-diaminoanthraquinone