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Crystal structure analysis of a star‐shaped triazine compound: a combination of single‐crystal three‐dimensional electron diffraction and powder X‐ray diffraction
Author(s) -
Gorelik Tatiana E.,
van de Streek Jacco,
Meier Herbert,
Andernach Lars,
Opatz Till
Publication year - 2018
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520618006686
Subject(s) - diffraction , crystallography , powder diffraction , star (game theory) , crystal (programming language) , x ray , materials science , electron diffraction , crystal structure , x ray crystallography , single crystal , physics , chemistry , optics , astrophysics , computer science , programming language
The solid‐state structure of star‐shaped 2,4,6‐tris{( E )‐2‐[4‐(dimethylamino)‐phenyl]ethenyl}‐1,3,5‐triazine is determined from a powder sample by exploiting the respective strengths of single‐crystal three‐dimensional electron diffraction and powder X‐ray diffraction data. The unit‐cell parameters were determined from single crystal electron diffraction data. Using this information, the powder X‐ray diffraction data were indexed, and the crystal structure was determined from the powder diffraction profile. The compound crystallizes in a noncentrosymmetric space group, P 2 1 2 1 2 1 . The molecular conformation in the crystal structure was used to calculate the molecular dipole moment of 3.22 Debye, which enables the material to show nonlinear optical effects.