1,4-Diazabicyclo[2.2.2]octanium bis(3,5-dinitrobenzoate) monohydrate

Abstract

Key indicatorsSingle-crystal X-ray study T = 183 K Mean '(C±C) = 0.004 A Ê R factor = 0.053 wR factor = 0.128 Data-to-parameter ratio = 11.0 For details of how these key indicators were automatically derived from the article, see

Crystal structures of 1,4-diazabicyclo[2.2.2]octan-1-ium 4-nitrobenzoate dihydrate and 1,4-diazabicyclo[2.2.2]octane-1,4-diium bis(4-nitrobenzoate): the influence of solvent upon the stoichiometry of the formed salt

“…The carboxylate counter-ions are 2,4-dinitrobenzoate (Rosli et al, 2006), 3,5-dihydroxybenzoate (Burchell et al, 2001a) and 6-hydroxy-2-naphthoate (Jacobs et al, 2010); the latter two structures were characterized as mono-and sesqui-hydrates, respectively. Analogues of (2) were found in seven examples, namely in both polymorphs of benzoate, and in 2-hydroxybenzoate and 2-acetoxybenzoate (Skovsgaard & Bond, 2009), 2-chlorobenzoate (Skovsgaard & Bond, 2008), 2-hydroxybenzoate (Skovsgaard & Bond, 2008), and in polymorphic hydrates of 3,5-dinitrobenzoate (Burchell et al, 2001b;Chantrapromma & Fun, 2004). Finally, there are three intriguing examples where a mono-protonated DABCO cation is present along with a carboxylate anion and the neutral form of the original carboxylic acid.…”