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Complete crystal structure of decafluorocyclohex‐1‐ene at 4.2 K from original neutron diffraction data
Author(s) -
Solovyov Leonid A.,
Fedorov Alexandr S.,
Kuzubov Aleksandr A.
Publication year - 2014
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/s2052520613031028
Subject(s) - neutron diffraction , diffraction , crystal structure , neutron , crystallography , derivative (finance) , energy minimization , orientation (vector space) , materials science , physics , mathematics , chemistry , computational chemistry , geometry , nuclear physics , optics , financial economics , economics
The crystal structure model of decafluorocyclohex‐1‐ene at 4.2 K derived from simulated powder diffraction data and solid‐state energy minimization [Smrčok et al. (2013). Acta Cryst. B 69 , 395–404] is found to be incomplete. In this study it is completed by an additional alternative molecular orientation revealed from the difference density analysis and direct space search. The structure is refined by the derivative difference method in the rigid‐body approximation leading to perfect agreement between observed and calculated neutron powder patterns.