Journal
CRYSTALS
Volume 11, Issue 4, Pages -Publisher
MDPI
DOI: 10.3390/cryst11040396
Keywords
carborane; iodo derivatives; dihalogen bond; X-ray structure; quantum chemical calculations
Funding
- Russian Science Foundation [19-73-00353, 19-13-00238]
- Russian Science Foundation [19-13-00238, 19-73-00353] Funding Source: Russian Science Foundation
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The crystal structure of 1,12-diiodo-ortho-carborane was determined using single crystal X-ray diffraction. The crystal packing is governed by intermolecular dihalogen bonds between iodine atoms, characterized by classical parameters.
The crystal structure of 1,12-diiodo-ortho-carborane 1,12-I-2-1,2-C2B10H10 was determined by single crystal X-ray diffraction. In contrary to earlier studied 1,12-dibromo analogue 1,12-Br-2-1,2- C2B10H10, its crystal packing is governed by the presence of the intermolecular IMIDLINE HORIZONTAL ELLIPSISI dihalogen bonds between the iodine atom attached to the carbon atom (acceptor) and the iodine atom attached to the antipodal boron atom (donor) of the carborane cage. The observed dihalogen bonds belong to the II type and are characterized by classical parameters: shortened IMIDLINE HORIZONTAL ELLIPSISI distance of 3.5687(9) angstrom, C-IMIDLINE HORIZONTAL ELLIPSISI angle of 172.61(11)degrees and B-IMIDLINE HORIZONTAL ELLIPSISI angle of 92.98(12)degrees.
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