title: S-(4-Nitrophenyl) 4-nitrobenzenethiosulfonate.
abstract: The title compound, C(12)H(8)N(2)O(6)S(2), (I), is a positional isomer of S-(2-nitrophenyl) 2-nitrobenzenethiosulfonate [Glidewell, Low & Wardell (2000). Acta Cryst. B56, 893-905], (II). The most obvious difference between the two isomers is the rotation of the nitro groups with respect to the planes of the adjacent aryl rings. In (I), the nitro groups are only slightly rotated out of the plane of the adjacent aryl ring [2.4 (6) and 6.7 (7) degrees ], while in (II) the nitro groups are rotated by between 37 and 52 degrees , in every case associated with S-S-C-C torsion angles close to 90 degrees . Other important differences between the isomers are the C-S-S(O(2))-C torsion angle [78.39 (2) degrees for (I) and 69.8 (3) degrees for (II) (mean)] and the dihedral angles between the aromatic rings [12.3 (3) degrees for (I) and 28.6 (3) degrees for (II) (mean)]. There are two types of C-H...O hydrogen bond in the structure [C...O = 3.262 (7) A and C-H...O = 144 degrees ; C...O = 3.447 (7) A and C-H...O = 166 degrees ] and these link the molecules into a two-dimensional framework. The hydrogen-bond-acceptor properties differ between the two isomers.
authors.affiliation: Departamento de Química, Facultad de Ciencias Básicas, Universidad de Antofagasta, Casilla 170, Antofagasta, Chile. ivanbritob@yahoo.com
authors.forename: Iván
authors.initials: I
authors.lastname: Brito
authors.forename: Joselyn
authors.initials: J
authors.lastname: Albanez
authors.forename: Michael
authors.initials: M
authors.lastname: Bolte
authors.forename: Alejandro
authors.initials: A
authors.lastname: Cárdenas