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Solovyov, L. A.
Complete crystal structure of decafluorocyclohex-1-ene at 4.2 K from original neutron diffraction data / L. A. Solovyov, A. S. Fedorov, A. A. Kuzubov // Acta Crystallogr. B. - 2014. - Vol. 70. - P. 395-397, DOI 10.1107/S2052520613031028. - Cited References: 20
. - ISSN 0108-7681. - ISSN 1600-5740РУБ Crystallography
Рубрики:
AUGMENTED-WAVE METHOD
POWDER DIFFRACTION
NORMAL-BUTANE
REFINEMENT
DISORDER
Аннотация: The crystal structure model of decafluorocyclohex-1-ene at 4.2 K derived from simulated powder diffraction data and solid-state energy minimization [Smrcok et al. (2013). Acta Cryst. B69, 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.
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Держатели документа:
Inst Chem & Chem Technol, Krasnoyarsk 660036, Russia
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Krasnoyarsk Railway Transport Inst, Krasnoyarsk 660028, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia;ИХХТ СО РАН
Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Kuzubov, A. A.; Кузубов, Александр Александрович; Соловьев, Леонид Александрович
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