Die Kristallstruktur des 2.6-Diphenyl-4-(4-bromphenyl)-N-(p-oxy-m,m′-diphenyl)-phenyl-pyridinium-betain-monoäthanolats

Abstract

The structure of C41H28NOBr · C2H5OH was solved by the heavy atom method with three-dimensional estimated intensity data. 3514 reflections with θ ≤ 60° (λ = 1.5418 Å) were used, 327 of which were unobserved. Space group P21/a, a = 18.83 ± 3, b = 17.12 ± 3, c = 11.62 ± 2 Å, β = 111.7 ± ± 0.2°, Dm = 1.32, Dx = 1.29 g · cm−3. By least-squares methods with anisotropic temperature factors, the structure was refined to R = 11.6%. The N–C bonds in the pyridinium ring are of usual length (1.36 Å), as is also the N–C bond (1.48 Å) that links the pyridinium and the phenolate ring. The dihedral angle between these rings is 65°. The dihedral angle between an outer phenyl group and the corresponding inner ring ranges from 18° to 70°. The C–O bond of the phenolate oxygen is very short (1.29 Å). The two adjacent C–C bonds are stretched (1.45 Å). A hydrogen bond (OH···O = 2.71 Å) connects the ethanol to the negatively charged phenolate oxygen.