X-ray study and computational model of the solid solvate of [1,2,5]oxadiazolo[3,4-е][1,2,3,4]tetrazine 4,6-dioxide (FTDO) with benzene and ab initio crystal structure prediction of pure FTDO

X-ray study and computational model of the solid solvate of [1,2,5]oxadiazolo[3,4-е][1,2,3,4]tetrazine 4,6-dioxide (FTDO) with benzene and ab initio crystal structure prediction of pure FTDO Научная публикация

Журнал

Journal of Molecular Structure
ISSN: 0022-2860 , E-ISSN: 1872-8014

Вых. Данные

Год: 2019, Том: 1190, Страницы: 135-143 Страниц : 9 DOI: 10.1016/j.molstruc.2019.04.037

Авторы

Baraboshkin Nikita М. ¹ , Zelenov Victor P. ¹ , Dzyabchenko Alexandr V. ¹ , Fedyanin Ivan V. ^2,3 , Pivina Tatyana S. ¹

Организации

1	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 119991, Moscow, Russian Federation
2	A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 Vavilova St., 119991, Moscow, Russian Federation
3	Plekhanov Russian University of Economics, 36 Stremyanny per., 117997, Moscow, Russian Federation

X-ray study and computational modeling of [1,2,5]oxadiazole [3,4-e][1,2,3,4]tetrazine 4,6-dioxide (FTDO)–benzene (1 : 1) solvate structure have been carried out. Using the Atom-Atom Potentials Method, the original methodology and elaborated program packings the crystal structure of pure FTDO was predicted.

Baraboshkin N.М. , Zelenov V.P. , Dzyabchenko A.V. , Fedyanin I.V. , Pivina T.S.
X-ray study and computational model of the solid solvate of [1,2,5]oxadiazolo[3,4-е][1,2,3,4]tetrazine 4,6-dioxide (FTDO) with benzene and ab initio crystal structure prediction of pure FTDO
Journal of Molecular Structure. 2019. V.1190. P.135-143. DOI: 10.1016/j.molstruc.2019.04.037 WOS Scopus OpenAlex

Web of science:	WOS:000467253700014
Scopus:	2-s2.0-85064826785
OpenAlex:	W2939980005

БД	Цитирований
OpenAlex	9
Scopus	10
Web of science	8