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Issue 4, 2010
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Polymorphism, polar morphology and absolute structure determination of 4-iodo-4′-nitrobiphenyl (INBP)

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Abstract

4-Iodo-4′-nitrobiphenyl (INBP), a typical nonlinear optical molecule, features three polymorphs: Fdd2 as known before and two new forms, P2/c and P2. Monopolar crystals of the Fdd2 structure express a polar morphology and allowed an absolute structure determination. Iodo substituents cover the (001) and related faces. A negative pyroelectric coefficient was observed. The P2/c form was obtained from sublimation. Heating INBP (Fdd2) in the range of 150 to 180 °C ended in a second polar form (P2). DSC and dielectric measurements allowed us to assume a diffuse type of phase change from Fdd2 into P2. Lattice energy calculations for Fdd2 and P2/c yielded very similar energies. The twinning state observed for crystals not expressing polar symmetry is explained as a 50 : 50 % intergrowth of Fdd2 and P2/c. Periodic fragments allowed the close packing mode of all three polymorphs to be understood. A Hirshfeld surface analysis makes evident that apart from a strong linear synthon (I⋯NO2) other interactions in all three forms are very similar.

Graphical abstract: Polymorphism, polar morphology and absolute structure determination of 4-iodo-4′-nitrobiphenyl (INBP)

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Publication details

The article was received on 29 Jul 2009, accepted on 13 Nov 2009 and first published on 17 Dec 2009


Article type: Paper
DOI: 10.1039/B915469H
Citation: CrystEngComm, 2010,12, 1252-1262
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    Polymorphism, polar morphology and absolute structure determination of 4-iodo-4′-nitrobiphenyl (INBP)

    G. Labat, N. Behrnd, G. Couderc, M. Bonin, J. Tsuwi, A. Batagiannis, R. Berger, M. Bertoni, A. Prodi-Schwab and J. Hulliger, CrystEngComm, 2010, 12, 1252
    DOI: 10.1039/B915469H

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