New procedure to obtain Bragg-reflection intensities from FULLPROF suite for powder crystal-structure determination using GEST and PECKCRYST programs

2010 ◽  
Vol 25 (4) ◽  
pp. 374-376
Author(s):  
Zhen Jie Feng ◽  
Yong Lei Zheng ◽  
Yu Ling Su ◽  
Biao Shao ◽  
Ming Tao Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Small Molecules ◽  
Powder Diffraction ◽  
Structure Determination ◽  
Bragg Reflection ◽  
Crystal Structure Determination ◽  
Diffraction Determination ◽  
Good Agreement

A useful procedure is described to rapidly obtain Bragg-reflection intensities from the FULLPROF suite, and the Bragg intensities can then be input into the GEST and the PECKCRYST programs for crystal-structure determination of small molecules. An example on using the new procedure for the structure determination from powder diffraction determination of hydrochlorothiazide (C7H8ClN3O4S2) is presented, and the powder-structure results obtained by the PECKCRYST program are in good agreement with previously reported single-crystal results.

Single crystal structure determination of cetylpyridiniumammonium bromide and Rietveld structure determination of cetylquinuclidinium bromide

1998 ◽  
Vol 213 (2) ◽  
Author(s):  
P. Ballirano ◽  
R. Caminiti ◽  
C. Sadun ◽  
V. M. Coiro ◽  
G. Mancini ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Structure Determination ◽  
Single Crystal Structure ◽  
Crystal Structure Determination ◽  
Tetraalkylammonium Bromide ◽  
Structure Solution

AbstractThe structures of cetylpyridiniumammonium bromide (CPyB) and cetylquinuclidinium bromide (CQB), two tetraalkylammonium bromide surfactants, are reported. In particular, whereas the structure solution of CPyB was carried out through conventional single-crystal diffractometry, the structure of CQB has been determined by means of powder diffractometry. CPyB crystallizes in

A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes

2018 ◽  
Vol 20 (5) ◽  
pp. 3630-3636 ◽  
Author(s):  
C. Cappuccino ◽  
P. P. Mazzeo ◽  
T. Salzillo ◽  
E. Venuti ◽  
A. Giunchi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Raman Spectroscopy ◽  
Powder Diffraction ◽  
Structure Determination ◽  
Molecular Conformation ◽  
Rapid Identification ◽  
Crystal Structure Determination ◽  
X Ray

This work presents a Raman based approach for the rapid identification of the molecular conformation in a series of new 2,3-thienoimide capped quaterthiophenes.

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