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Citation: Yu Zhaolou, Zhu Naijue, Zhu Daoben. MOLECULAR AND CRYSTAL STRUCTURE OF THE 2,4,7-TRINITROFLUORENONE-1.6-DI-(N-CARBAZOLYL) 2,4-HEXADIYNE CHARGE-TRANSFER COMPLEX[J]. Acta Physico-Chimica Sinica, ;1987, 3(06): 663-667. doi: 10.3866/PKU.WHXB19870620 shu

MOLECULAR AND CRYSTAL STRUCTURE OF THE 2,4,7-TRINITROFLUORENONE-1.6-DI-(N-CARBAZOLYL) 2,4-HEXADIYNE CHARGE-TRANSFER COMPLEX

1.
Institute of Chemistry; Academia Sinica; Beijing

Received Date: 30 June 1986
Available Online: 15 December 1987

The molecular and crystal structure of the cbarge-transfer complex formed between 2,4,7-trinitrofluorenone (TNF) and 1,6-di-(N-carbazolyl-) 2,4-hexadiyne (DCH) has been determined from three dimensional intensity measured on a R3m/E four circle diffractometer. The complex crystallizes with one donor (DCH) and two acceptor (TNF) in a triclinic cell (P_1) of dimensions a=0.7190(1), b=1.0760(2), c=1.5438(3) nm and α=88.34(2), β=88.86(2), γ=87.92(2)°. The structure was solved by direct method using SHELXTL program. The H atoms coordinates were caculated geometrically. The 1609 statistically significant reflections were refined by “blocked cascade” least squares to a final value of R=0.073. The spearate schematic drawings of the donor and acceptor molecules with the bond lengths and angles are shown in Fig.1a and 1b. The acceptor (TNF) and donor (DCH) molecules lie in bc-planes with average distance of 0.34 nm between the molecules.
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