Crystal structure of bis(1,3-diaminoimidazolium) 5,5’-azotetrazolate, (C3H7N4)2 (C2N10), C8H14N18

Abstract

C 8 H 14 N 18 ,m onoclinic, P2

Crystal Structures of Two 1,4-Diamino-1,2,4-triazolium Salts

“…N,N 1 -Diaminoazolium cations are potent hydrogen bond donors [2,[8][9][10], and it seemed to be of interest to examine the interactions of the 1,4-diamino-1,2,4-triazolium cation with acceptor anions such as sulfate or 5,5′-azotetrazolate in the solid state. The crystal data and refinement details are summarized in Table 1.…”

“…The ions form cyclic hydrogen-bonded assemblies (Figure 3), which can be described by a R 2 2 p13q graph set [11], meaning a 13-membered ring with 2 hydrogen bond donors and 2 acceptors. In contrast, in the structure of the related 1,3-diaminoimidazolium 5,5 1 -azotetrazolate (CSD reference code YEHTAI) [8] hydrogen bonds between two cations and two anions create centrosymmetric ring-shaped aggregates, graph set R 4 4 p20q. In 2, a wave-like arrangement of the ions is observed (Figure 3), whereas the very similar salt, 4-amino-1-methyl-1,2,4-triazolium 5,5 1 -azotetrazolate (CSD reference code PAPMOJ), packed in flat layers and crystallized in an orthorhombic space group [7].…”

“…Bis(1,4-diamino-1,2,4-triazolium) 5,5 1 -azotetrazolate was reported to spontaneously evolve nitrogen gas and to undergo violent decomposition at 134˝C [7], but no crystal structure was disclosed. Recently, the structure of the closely related bis(1,3-diaminoimidazolium) 5,5 1 -azotetrazolate was determined [8]. Here, we report the crystal structures of bis(1,4-diamino-1,2,4-triazolium) 5,5 1 -azotetrazolate and its precursor, bis(1,4-diamino-1,2,4-triazolium) sulfate.…”