Construction of an organic crystal structural model based on combined electron and powder X-ray diffraction data and the charge flipping algorithm

Jinsong Wu*, Yong Sheng Zhao, Hefei Hu, Jiaxing Huang, Jian Min Zuo, Vinayak P. Dravid

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

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=3.78Å, b=9.73Å, c=15.01Å 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.

Original languageEnglish (US)
Pages (from-to)812-816
Number of pages5
JournalUltramicroscopy
Volume111
Issue number7
DOIs
StatePublished - Jun 1 2011

Keywords

  • Charge flipping algorithm
  • Electron diffraction
  • Organic crystal
  • Phase problem
  • Precession electron diffraction

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Instrumentation

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