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The molecular structure of 2-phenylbenzimidazole: a new example of incommensurate modulated intramolecular torsion
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F. Javier Zúñiga
Published/Copyright:
September 25, 2009
Abstract
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.
Keywords: Benzimidazoles; Incommensurate structure; Superspace; Charge flipping; Powder diffraction structure analysis; X-ray-diffraction
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Published Online: 2009-9-25
Published in Print: 2006-4-1
© by Oldenbourg Wissenschaftsverlag, München
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Keywords for this article
Benzimidazoles;
Incommensurate structure;
Superspace;
Charge flipping;
Powder diffraction structure analysis;
X-ray-diffraction
Articles in the same Issue
- Enumeration of closest-packings by the space group: a simple approach
- Crystal chemistry study of the solid solutions in the system La2BaZnO5—Eu2BaZnO5
- Uranyl oxalate hydrates: structures and IR spectra
- The crystal structure of ZSM-10, a powder X-ray and electron diffraction study
- The structure of the red-brown form of [Fe2(η5-C5H4Me)2(CO)(CN)(μ-CO)(μ-CNMe2)] and its confirmation as a cis isomer
- Crystal structure of silver salicylate C7H5AgO3 solved by reverse Monte-Carlo method from X-ray powder diffraction data and confirmed on single crystal
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- Polymeric topologies in cadmium(II) dithiophosphate adducts of the isomeric n-pyridinealdazines, n = 2, 3 and 4
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