Hydrogen-bonding landscape of the carbamoyl-cyano-nitro-somethanide anion in the crystal structure of its ammonium salt.
Acta Crystallogr E Crystallogr Commun
; 77(Pt 11): 1103-1108, 2021 Nov 01.
Article
em En
| MEDLINE
| ID: mdl-34868645
ABSTRACT
The structure of the title salt, ammonium carbamoyl-cyano-nitro-somethanide, NH4 +·C3H2N3O2 -, features the co-existence of different hydrogen-bonding patterns, which are specific to each of the three functional groups (nitroso, carbamoyl and cyano) of the methanide anion. The nitroso O-atoms accept as many as three N-Hâ¯O bonds from the ammonium cations [Nâ¯O = 2.688â
(3)-3.000â
(3)â
Å] to form chains of fused rhombs [(NH4)(O)2]. The most prominent bonds of the carbamoyl groups are mutual and they yield 21 helices [Nâ¯O = 2.903â
(2)â
Å], whereas the cyano N-atoms accept hydrogen bonds from sterically less accessible carbamoyl H-atoms [Nâ¯N = 3.004â
(3)â
Å]. Two weaker NH4 +â¯O=C bonds [Nâ¯O = 3.021â
(2), 3.017â
(2)â
Å] complete the hydrogen-bonded environment of the carbamoyl groups. A Hirshfeld surface analysis indicates that the most important inter-actions are overwhelmingly Oâ¯H/Hâ¯O and Nâ¯H/Hâ¯N, in total accounting for 64.1% of the contacts for the individual anions. The relatively simple scheme of these inter-actions allows the delineation of the supra-molecular synthons, which may be applicable to crystal engineering of hydrogen-bonded solids containing polyfunctional methanide anions.
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Ano de publicação:
2021
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Article