Structure of 2,4-dinitrobenzene sulfonate triethylammonium

Abstract

Triethylammonium 2,4-dinitrobenzenesulfonate with tetrahedral triethylammonium cations and 2,4-dinitrobenzenesulfonate anions, in which the sulfur atoms have a distorted tetragonal coordination, has been structurally characterized. According to X-ray diffraction data, 1 C12H19N3O7S, M 349,36; triclinic syngony, symmetry group P-1; cell parameters: a = 7,8092(1), b = 8,7035(2), c = 12,0245(3) Å;  = 71,790(2), β = 78,491(1),  = 87,910(1); V = 760,44(3) Å3, Z = 2, calc = 1,526 g/cm3,  = 0,255 mm−1, F(000) = 368,0, θ data acquisition range, deg: 2,567−33,283, crystal size 0,55×0,44×0,27 mm; reflection index ranges –11 ≤ h ≤ 11, –13 ≤ k ≤ 13, –18 ≤ l ≤ 18; total reflections 31325; independent reflections 4944; Rint 0,0221; GOOF 1,057; R1 = 0,0261, wR2 = 0,0728; residual electron density 0,411/–0,452 e/Å3]. In triethylammonium cations, the nitrogen atoms have tetragonal coordination, the CNC angles in which were 107,1(7)111,46(6), the NC distances were 1,5065(9)1,5090(9) Å. In arensulfonate anions, the sulfur atoms have tetragonal coordination, the CSO and OSO angles were 103,91(3)105,89(3) and 112,52(4)114,56(4), respectively, the SC distance was 1,8037(7) Å. Complete tables of atomic coordinates, bond lengths and bond angles for the structure have been deposited with the Cambridge Crystallographic Data Centre (No. 2535258 (1); deposit@ccdc.cam.ac.uk; http://www.ccdc.cam.ac.uk).