title: Construction of an organic crystal structural model based on combined electron and powder X-ray diffraction data and the charge flipping algorithm.
abstract: 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.
authors.affiliation: Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA. jinsong-wu@northwestern.edu
authors.forename: Jinsong
authors.initials: J
authors.lastname: Wu
authors.forename: Yong
authors.initials: Y
authors.lastname: Sheng Zhao
authors.forename: Hefei
authors.initials: H
authors.lastname: Hu
authors.forename: Jiaxing
authors.initials: J
authors.lastname: Huang
authors.forename: Jian-Min
authors.initials: JM
authors.lastname: Zuo
authors.forename: Vinayak P
authors.initials: VP
authors.lastname: Dravid
mesh_terms: D000465:Algorithms; D000880:Anthraquinones / Q000737:chemistry; D018360:Crystallography, X-Ray / Q000379:methods*; D004583:Electrons; D008958:Models, Molecular; D053770:Nanowires / Q000737:chemistry; D033362:Powder Diffraction
chemical_list: D000880:Anthraquinones; C525003:1,5-diaminoanthraquinone