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Crystal structure of a tetra­kis-substituted pyrazine compound: 2,3,5,6-tetra­kis­(bromo­meth­yl)pyrazine

The title compound, C(8)H(8)Br(4)N(2), crystallizes in the enanti­omorphic-defining space group P4(1)2(1)2 and has a refined Flack x parameter of 0.04 (4). In the asymmetric unit, there are two half-mol­ecules; the whole mol­ecules (A and B) are generated by twofold rotation symmetry. In mol­ecule A...

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Detalles Bibliográficos
Autores principales: Assoumatine, Tokouré, Stoeckli-Evans, Helen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4158553/
https://www.ncbi.nlm.nih.gov/pubmed/25249852
http://dx.doi.org/10.1107/S1600536814011337
Descripción
Sumario:The title compound, C(8)H(8)Br(4)N(2), crystallizes in the enanti­omorphic-defining space group P4(1)2(1)2 and has a refined Flack x parameter of 0.04 (4). In the asymmetric unit, there are two half-mol­ecules; the whole mol­ecules (A and B) are generated by twofold rotation symmetry. In mol­ecule A, the twofold axis is normal to the pyrazine ring passing through the centre of the ring, while in mol­ecule B, the twofold rotation axis lies in the plane of the pyrazine ring bis­ecting the C—C aromatic bonds. The two mol­ecules are pseudo-mirror images of one another, and the best fit of the two mol­ecules was obtained for inverted mol­ecule B on mol­ecule A, with an r.m.s. deviation of 0.1048 Å and a maximum deviation of any two equivalent atoms of 0.2246 Å. In the crystal, the A mol­ecules are linked by weak C—H⋯Br hydrogen bonds and Br⋯Br inter­actions [3.524 (3) Å], forming a three-dimensional framework. The B mol­ecules are also linked by weak C—H⋯Br hydrogen bonds and Br⋯Br inter­actions [3.548 (3) Å], forming a three-dimensional network that inter­penetrates the network of A mol­ecules.