Acta Crystallographica Section B

Structural Science

Volume 56, Part 6 (December 2000)

Acta Cryst. (2000). B56, 1063-1070 [doi:10.1107/S0108768100011496]

Crystal engineering in the gem-alkynol family: interplay between strong and weak interactions in structures of 2,3,5,6-tetrahalo[F,Cl,Br]-trans-1,4-diethynylcyclohexa-2,5-diene-1,4-diols

N. N. L. Madhavi, G. R. Desiraju, C. Bilton, J. A. K. Howard and F. H. Allen

Abstract: Structures of the title compounds are all mediated by strong cooperative arrangements of O-HO hydrogen bonds, supported by a variety of weaker interactions which affect the type of O-HO synthon that is formed. The tetrafluoro compound contains hexameric O-HO synthons in a supramolecular chair conformation, together with C [equivalent to] C-HF interactions. However, the tetrachloro and tetrabromo compounds both form tetrameric O-HO synthons. This dominant pattern is supported by halogenhalogen interactions having one C-Cl[Br]Cl[Br] angle close to 180° and the other close to 90°, and by CC-HCl[Br] interactions.

Online 1 December 2000


	Structure factor file (CIF format) (245.8 kbytes) Contains datablock 7

	Structure factor file (CIF format) (494.4 kbytes) Contains datablock 8

	Structure factor file (CIF format) (407.0 kbytes) Contains datablock 9

Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.