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Crystal and molecular structure of hexadecyltrimethylammonium dichloroiodide, an antiseptic agent

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Abstract

The structure of hexadecyltrimethylammonium dichloroiodide, C19H42Cl2IN, has been determined from three-dimensional single-crystal X-ray diffractometer data obtained at room temperature. The crystals are monoclinic (P21/m) witha = 23.456(9),b = 7.495(6),c = 7.079(5) Å, β = 96.92(8) ° andZ = 2. The structure was solved by the heavy-atom method and refined by the full-matrix least-squares method toR = 8.8%. The zigzag hydrocarbon chains pack “head-to-tail” in a typical single-layer arrangement. The chain axis, nearly parallel to the ICl2group, makes an angle of 37.9 ° witha and 45.2 ° withc. The chains pack in an uncommon orthorhombic parallel type [011], with an idealized subcell of dimensionsa s = 7.49,b s= 5.02, andc s = 2.54 Å (cross-sectional area per chain = 18.8 Å2; volume per CH2 = 23.9 Å3). The geometry of the fully extended hydrocarbon chain and the asymmetry of the dichloroiodide anion (I-C1 2.65 and 2.54 Å) are reviewed.

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Authors and Affiliations

  1. Laboratorio di Chimica e Tecnologia dei Radioelementi, del C.N.R., Corso Stati Uniti, 35100, Padova, Italy

    G. Bandoli & D. A. Clemente

  2. Facoltà di Farmacia, Università di Padova, Italy

    G. Bandoli & D. A. Clemente

  3. Istituto di Chimica Generale, Università di Padova, Via Loredan 4, 35100, Padova, Italy

    M. Nicolini

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  1. G. Bandoli
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  2. D. A. Clemente
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  3. M. Nicolini
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Bandoli, G., Clemente, D.A. & Nicolini, M. Crystal and molecular structure of hexadecyltrimethylammonium dichloroiodide, an antiseptic agent. Journal of Crystal and Molecular Structure 8, 279–293 (1978). https://doi.org/10.1007/BF01200482

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