Abstract
The components of the title 1:1 co-crystal, C14H10N4·C6F4I2, are connected via an N⋯I [2.959 (4) Å] halogen bond, in which the N atom is part of the relatively electron-rich pyrazine ring. The C6F4I2 molecule is almost planar [r.m.s. deviation = 0.038 Å] but there are significant twists in the pyrazine derivative, as seen in the dihedral angles [31.3 (2) and 54.6 (2)°] formed between the pendant pyridyl rings and the central pyrazine ring. The bimolecular aggregates are sustained in the crystal by C—H⋯F and π–π interactions [ring centroid(pyridyl)–ring centroid(benzene) = 3.678 (3) Å].
Highlights
Data collectionKey indicators: single-crystal X-ray study; T = 98 K; mean (C–C) = 0.007 Å; R factor =
The components of the title 1:1 co-crystal, C14H10N4C6F4I2, are connected via an N I [2.959 (4) Å] halogen bond, in which the N atom is part of the relatively electron-rich pyrazine ring
The bimolecular aggregates are sustained in the crystal by C—H F and – interactions
Summary
Key indicators: single-crystal X-ray study; T = 98 K; mean (C–C) = 0.007 Å; R factor =. 0.039; wR factor = 0.109; data-to-parameter ratio = 13.9. The components of the title 1:1 co-crystal, C14H10N4C6F4I2, are connected via an N I [2.959 (4) Å] halogen bond, in which the N atom is part of the relatively electron-rich pyrazine ring. 54.6 (2) ] formed between the pendant pyridyl rings and the central pyrazine ring. The bimolecular aggregates are sustained in the crystal by C—H F and – interactions [ring centroid(pyridyl)–ring centroid(benzene) = 3.678 (3) Å]. 2005); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006); software used to prepare material for publication: publCIF (Westrip, 2010)
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