In the crystal structures of the two imidazole derivatives 5-chloro-1,2-dimethyl-4-nitro-1H-imidazole, C(5)H(6)ClN(3)O(2), (I), and 2-chloro-1-methyl-4-nitro-1H-imidazole, C(4)H(4)ClN(3)O(2), (II), C-Cl...O halogen bonds are the principal specific interactions responsible for the crystal packing. Two different halogen-bond modes are observed: in (I), there is one very short and directional C-Cl...

The interactions between the two CX3 groups in perhalogenated ethanes, X3C–CX3 are studied, with X3C–CX3 = H3C–CH3, F3C–CF3, F3C–CCl3, and Cl3C–CCl3. Utilising the recently developed method for revealing non-covalent interactions in molecular systems by Johnson et al. [1], a previously overlooked non-covalent interaction between halogens attached to opposite carbon atoms is unearthed. Further i...

Hydrogen and halogen bonds are important anisotropic attractive interactions in the molecular crystalline state. 2,6-dibromophenol (1) was analyzed by single-crystal X-ray diffraction for first time. The intermolecular interaction pattern studied Hirshfeld surface analysis along with 2D fingerprint diagrams. characteristic that dominate crystal packing electrostatic type-II Br⋅⋅⋅Br interactions...

The packing motifs of 2and 3-chloropyridinium chloride can be interpreted in terms of classical hydrogen bonds N+-H-C1~ and non-classical C-H--C1“ interactions, with halogen-halogen contacts playing a subordinate role. In the corresponding bromine derivatives, BrBr interactions are much more important. Of the dihalo derivatives, 3,5-dichloropyridinium chloride crystallises with classical linear...

Equimolar qu-anti-ties of tetra-ethyl-ammonium chloride (Et4NCl) and 3,4,5,6-tetra-fluoro-1,2-di-iodo-benzene (o-DITFB or o-C6F4I2) have been co-crystallized in a solution of di-chloro-methane yielding a pure halogen-bonded compound, 3,4,5,6-tetra-fluoro-1,2-di-iodo-benzene-tetra-ethyl ammonium chloride (2/1), Et4N(+)·Cl(-)·2C6F4I2, in the form of translucent needles. [(Et4NCl)(o-C6F4I2)2] pack...

In the title compounds, C14H9F4NO, (I), C14H9BrF3NO, (II), and C14H9F3INO, (III), the two benzene rings are inclined to one another by 43.94 (8)° in mol-ecule A and 55.66 (7)° in mol-ecule B of compound (I), which crystallizes with two independent mol-ecules in the asymmetric unit, but by only 10.40 (12)° in compound (II) and 12.5 (2)° in compound (III). In the crystals of all three compounds, ...

mp2 calculations with cc-pvtz basis set were used to analyze intermolecular interactions in f3cx···yli···nccn and f3cx···nccn···liy triads (x = cl, br; y = cn, nc) which are connected via halogen and lithium bonds. those complexes with the role of liy as halogen acceptor and lithium donor show cooperativity with energy values ranging between -1.97 and -2.92 kj mol-1. those complexes with simult...

In the title compound, C(11)H(8)Cl(2)N(2)O, the benzene and pyridazine rings are tilted by 8.6 (1)° relative to each other. In the crystal, pairs of inter-molecular N-H⋯O hydrogen bonds form centrosymmetric dimers. π-π contacts with centroid-centroid distances of 3.698 (2) and 3.751 (1) Å and halogen-halogen inter-actions [3.379 (1) Å] also stabilize the structure.

The title trihalogenated nitro-benzene derivatives, C6H2Br3NO2 and C6H2Br2INO2, crystallize in triclinic and monoclinic cells, respectively, with two mol-ecules per asymmetric unit in each case. The asymmetric unit of the tri-bromo compound features a polarized Br(δ+)⋯Br(δ-) inter-molecular halogen bond. After substitution of the Br atom in the para position with respect to the nitro group, the...