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F. Javier Zúniga, Lukáš Palatinus, Pilar Cabildo, Rosa M. Claramunt, José Elguero

The molecular structure of 2-phenylbenzimidazole: a new example of incommensurate modulated intramolecular torsion

Keywords: Benzimidazoles, Incommensurate structure, Superspace, Charge flipping, Powder diffraction structure analysis

Molecular crystals of 2-phenylbenzimidazole, C₁₃H₁₀N₂, exhibit a one-dimensional incommensurate structure. The structure has been solved by charge flipping and refined using the superspace formalism in the (3 + 1) D superspace group C2/c(0b0) s0 with modulation wave-vector q = 0.368b*. The unit cell contains 8 molecules, each one disorderly occupying two configurations related by inversion center. The refinement based on a molecular model with two rigid-body parts per molecule includes up to second order Fourier amplitudes for the modulation. The displacive modulation involves a significant intra-molecular twist between the phenyl and the benzimidazole parts.

Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0044-2968
Volume: 221, 04/2006
Pages: 281 - 287

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