Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1H-imidazol-3-ium
نویسندگان
چکیده
In the title inner salt molecule, C10H10N2O3, the four-membered cyclobutene ring is twisted by 7.1 (2)° with respect to the five-membered imidazole ring. The crystal packing exhibits an R 2 (2)(9) hydrogen-bonding ring motif through N-H⋯O and C-H⋯O inter-actions. The potential non-linear optical properties were studied by a computational ab initio calculations performed at the DFT/B3LYP/6-31++G(d,p) level of theory.
منابع مشابه
Bis{3-amino-1-carbamothioyl-5-[(2-{[(5-methyl-1H-imidazol-3-ium-4-yl)methyl]sulfanyl}ethyl)amino]-1H-1,2,4-triazol-4-ium} hexachloridobismuthate(III) nitrate dihydrate
The asymmetric unit of the title hydrated salt, (C10H18N8S2)2[BiCl6]NO3·2H2O, contains two independent 3-amino-1-carbamo-thioyl-5-[(2-{[(5-methyl-1H-imidazol-3-ium-4-yl)meth-yl]sulfan-yl}eth-yl)amino]-1H-1,2,4-triazol-4-ium cations, one hexa-chloridobismuthate anion, one nitrate anion and two solvent water mol-ecules. The dihedral angles between the imidazole and triazole rings in the cations a...
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عنوان ژورنال:
دوره 72 شماره
صفحات -
تاریخ انتشار 2016