The Crystal Structure of Quinolinium 2-Dicyanomethylene-1,1,3,3-tetracyanopropanediide, [2(C<SUB>9</SUB>NH<SUB>8</SUB>)<SUP>+</SUP>·(C<SUB>10</SUB>N<SUB>6</SUB>)<SUP>2−</SUP>]

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概要

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• [2(C<SUB>9</SUB>NH<SUP>8</SUP>)<SUP>+</SUP>·(C<SUB>10</SUB>N<SUB>6</SUB>)<SUP>2−</SUP>] crystallizes in the form of the space group of <I>Pbcn</I>, with four formula units in the unit cell, and the following unit-cell dimensions: <I>a</I>=13.18, <I>b</I>=15.40, and <I>c</I>=11.56 Å. The structure was determined by obtaining phases directly from the structure-factor magnitudes by means of the symbolic addition procedure. For 1580 non-zero reflections, the final <I>R</I> is 0.147. The crystal structure shows that the packing unit is an "ion-pair" consisting of one di-valent anion and two mono-valent cations. The anion is sandwiched by two cations with weak charge-transfer interaction between them; the closest atomic contact is 2.99 Å. These units stack infinitely, forming a column, along the <I>a</I> axis. Between these stacking columns, there exists a hydrogen bond (N–H···N, 2.84 Å) along the <I>b</I> axis. The (C<SUB>10</SUB>N<SUB>6</SUB>)<SUP>2−</SUP> anion has a <I>C</I><SUB>2</SUB>-2 symmetry; cyano-substituents are tilted out of the plane formed by four central carbon atoms, and the anion takes a propeller shape. The one arm is rotated 13° from the completely planar conformation, while the other two are rotated 24°. On the other hand, the (C<SUB>9</SUB>NH<SUB>8</SUB>)<SUP>+</SUP> cation seems not to be planar.

• 公益社団法人 日本化学会の論文

著者

• Kasai Nobutami

  Department Of Applied Biological Science Tokyo University Of Science

• Kakudo Masao

  Institute for Protein Research Osaka University

• Sakanoue Seiki

  Department of Applied Chemistry, Faculty of Engineering, Osaka University

• Yasuoka Noritake

  Department of Applied Chemistry, Faculty of Engineering, Osaka University

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