The Crystal and Molecular Structure of the Photodimer of Biphenylene

• Published in: Bulletin of the Chemical Society of Japan Vol. 54; no. 6; pp. 1617 - 1621
• Main Authors: Furusaki, Akio, Hashiba, Nobuhiro, Matsumoto, Takeshi, Aotsuka, Tomoji, Nishida, Shinya
• Format: Journal Article
• Language: English
• Published: Tokyo The Chemical Society of Japan 01.06.1981; Chemical Society of Japan
• ISSN: 0009-2673; 1348-0634
• DOI: 10.1246/bcsj.54.1617

The molecular structure of the photodimer of biphenylene has been determined by X-ray crystal analysis. The crystals are triclinic, with eight molecules in a unit cell with dimensions of a=15.061, b=17.687, c=13.091 Å, α=108.91, β=98.52, and γ=89.71°; the space group is P\bar1. 6625 unique intensity data were collected on a four-circle diffractometer with LiF-monochromated Cu Kα radiation. The structure was solved by the symbolic-addition method using 8 symbols, and refined by the block-diagonal least-squares method. The final R value was 0.101. The molecular structure thus obtained corresponds to syn-13,14 : 15,16-dibenzotricyclo[6.4.2.22,7]hexadeca-1,3,5,7,9,11,13,15-octaene. Of the four crystallographically-independent molecules, two have approximately the C2v symmetry, while the remaining two are somewhat deformed, their symmetry being nearly C2. The molecules are held together mainly by van der Waals interactions.