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

Publication date: Available online 12 April 2019Source: Journal of Molecular StructureAuthor(s): Nikita М. Baraboshkin, Victor P. Zelenov, Alexandr V. Dzyabchenko, Ivan V. Fedyanin, Tatyana S. PivinaAbstractX-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.Graphical abstract
Source: Journal of Molecular Structure - Category: Molecular Biology Source Type: research