Successful Strategy for High Degree of Freedom Crystal Structure Determination from Powder X-Ray Diffraction Data: A Case Study for Selexipag Form I with 38 DOF

2019 ◽  
Vol 19 (8) ◽  
pp. 4625-4631 ◽  
Author(s):  
Michal Hušák ◽  
Alexandr Jegorov ◽  
Jiri Czernek ◽  
Jan Rohlíček ◽  
Simona Žižková ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Structure Determination ◽  
Degree Of Freedom ◽  
Crystal Structure Determination ◽  
X Ray Diffraction ◽  
X Ray ◽  
Successful Strategy ◽  
High Degree

Notizen: Notiz zur Kristallstruktur von APb2Cl5-Verbindungen / Notice about Crystal Structures of APb2Cl5-Compounds

1976 ◽  
Vol 31 (6) ◽  
pp. 885 ◽  
Author(s):  
H.-L. Keller.
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Crystal Structures ◽  
Diffraction Data ◽  
Structure Determination ◽  
Crystal Structure Determination ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

Single crystals of TlPb2Cl5 and NH4Pb2Cl5 were prepared. X-ray diffraction data confirm the space group C2h5—P21/c (No. 14). Crystal structure determination shows a new typ, belonging to the PbCl2-structure.

Fibre Diffraction and Whole Powder Pattern Fitting in Polymers

2017 ◽  
pp. 1-37
Author(s):  
Thejas Urs G. ◽  
R. Somashekar
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Structure Determination ◽  
Crystal Structure Determination ◽  
Fibrous Materials ◽  
X Ray Diffraction ◽  
X Ray ◽  
Axis Parallel ◽  
Fibre Diffraction

Crystal structure determination using a single crystal of any material has become a routine exercise. However in the case of fibres, the micro-crystallites are randomly arranged with their axis parallel to the fibre axis giving rise to poor reflections which are due to diffuse scattering, crystal structure determination is not possible. Hence crystal structure determination using poor fibre diffraction data is a challenging one. Model based correlations of X-ray diffraction data from fibrous materials are extensively discussed in a book by Fraser and MacRue(1973). The crux of the problem in fibre diffraction analysis is that the number of X-ray diffraction data is less than what could have been obtained for a single crystal. This aspect has limited the use of existing well developed crystallographic method such as Fourier synthesis of electron density or least squares refinement of atomic parameters.

Crystal structure determination of Ag2Ga by single crystal X-ray diffraction

1998 ◽  
Vol 213 (12) ◽  
Author(s):  
A. E. Gunnæs ◽  
A. Olsen ◽  
P. T. Zagierski ◽  
B. Klewe ◽  
O. B. Karlsen ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Structure Determination ◽  
Crystal Structure Determination ◽  
X Ray Diffraction ◽  
X Ray

AbstractThe crystal structure of

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