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

doi:10.1016/j.ultramic.2010.09.004

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 journal › Article › peer-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 language	English (US)
Pages (from-to)	812-816
Number of pages	5
Journal	Ultramicroscopy
Volume	111
Issue number	7
DOIs	https://doi.org/10.1016/j.ultramic.2010.09.004
State	Published - 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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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{\AA}, b=9.73{\AA}, c=15.01{\AA} 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.",

keywords = "Charge flipping algorithm, Electron diffraction, Organic crystal, Phase problem, Precession electron diffraction",

author = "Jinsong Wu and {Sheng Zhao}, Yong and Hefei Hu and Jiaxing Huang and Zuo, {Jian Min} and Dravid, {Vinayak P.}",

year = "2011",

month = jun,

day = "1",

doi = "10.1016/j.ultramic.2010.09.004",

language = "English (US)",

volume = "111",

pages = "812--816",

journal = "Ultramicroscopy",

issn = "0304-3991",

publisher = "Elsevier",

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Construction of an organic crystal structural model based on combined electron and powder X-ray diffraction data and the charge flipping algorithm. / Wu, Jinsong; Sheng Zhao, Yong; Hu, Hefei; Huang, Jiaxing; Zuo, Jian Min; Dravid, Vinayak P.

In: Ultramicroscopy, Vol. 111, No. 7, 01.06.2011, p. 812-816.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Construction of an organic crystal structural model based on combined electron and powder X-ray diffraction data and the charge flipping algorithm

AU - Wu, Jinsong

AU - Sheng Zhao, Yong

AU - Hu, Hefei

AU - Huang, Jiaxing

AU - Zuo, Jian Min

AU - Dravid, Vinayak P.

PY - 2011/6/1

Y1 - 2011/6/1

N2 - 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.

AB - 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.

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KW - Electron diffraction

KW - Organic crystal

KW - Phase problem

KW - Precession electron diffraction

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