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X-ray structure analysis of 5-anilinopentadienylidenanilinium bromide, C17H17BrN2

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Abstract

The crystal and molecular structure of 5-anilinopentadienylidenanilinium bromide has been solved by X-ray diffraction methods. The crystals of this compound are monoclinic, space groupC2/c (No. 15), with unit cell data:a = 14.63,b = 12.68,c= 17.77 Å and β = 104.8 °,D m = 1.39 g cm−3,Z = 8,D c = 1.37 g cm−3 and μ = 38.4 cm−1 (CuKα radiation). The structure has been refined to anR-value of 0.049, using diffractometer intensity data for 2014 reflexions. The bond angles in the pentamethene chain are widened by about 3.8 ° from the expected value of 120 °, owing to the repulsion of hydrogen atoms in the chain. Steric hindrances from the hydrogen atoms cause the phenyl rings to be twisted by approximately 20.7 and 16.5 ° in the opposite directions with respect to the pentamethene chain. The nitrogen atoms take part in hydrogen bonds with the neighbouring bromine atoms (N ...; Br = 3.35 Å).

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Authors and Affiliations

  1. Max-Planck-Institut für Biochemie, Abteilung für Strukturforshung-I, D-8033, Martinsried bei München, Germany

    F. Brandl, H. J. Springer, P. Narayanan, J. Preuss, W. Hoppe & G. Scheibe

  2. Institut für Physikalische Chemie der Technischen Universität München, D-8000, München 2, Arcisstrasse 21, Germany

    F. Brandl, H. J. Springer, P. Narayanan, J. Preuss, W. Hoppe & G. Scheibe

  3. Patentabteilung der Badischen Anilin- und Sodafabrik, D-6700, Ludwigshafen, West Germany

    H. J. Springer

  4. Institute for Cancer Research, 7701 Burholme Av., Fox Close, 19111, Philadelphia 1, Pa., USA

    P. Narayanan

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  1. F. Brandl
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  2. H. J. Springer
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  3. P. Narayanan
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  4. J. Preuss
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  5. W. Hoppe
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  6. G. Scheibe
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Brandl, F., Springer, H.J., Narayanan, P. et al. X-ray structure analysis of 5-anilinopentadienylidenanilinium bromide, C17H17BrN2 . Journal of Crystal and Molecular Structure 4, 391–402 (1974). https://doi.org/10.1007/BF01220095

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  • DOI: https://doi.org/10.1007/BF01220095

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