Salmerón-Valverde Amparo, Bernès Sylvain
Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o932. doi: 10.1107/S1600536812008124. Epub 2012 Mar 3.
The title compound, C(16)H(8)N(2)·C(6)H(4)S(4), crystallizes with the fluorene derivative placed in a general position and two half tetra-thia-fulvalene (TTF) mol-ecules, each completed to a whole mol-ecule through an inversion center. The fluorene ring system is virtually planar (r.m.s. deviation from the mean plane = 0.027 Å) and the dicyano group is twisted from the fluorene plane by only 3.85 (12)°. The TTF mol-ecules are also planar, and their central C=C bond lengths [1.351 (8) and 1.324 (7) Å] compare well with the same bond length in neutral TTF (ca 1.35 Å). These features indicate that no charge transfer occurs between mol-ecules in the crystal; the compound should thus be considered a cocrystal rather than an organic complex. This is confirmed by the crystal structure, in which no significant stacking inter-actions are observed between mol-ecules.
标题化合物C(16)H(8)N(2)·C(6)H(4)S(4)结晶时，芴衍生物处于一般位置，有两个半四硫富瓦烯（TTF）分子，每个分子通过一个反演中心形成一个完整分子。芴环系统几乎是平面的（与平均平面的均方根偏差 = 0.027 Å），二氰基与芴平面的扭转角仅为3.85 (12)°。TTF分子也是平面的，它们的中心C=C键长[1.351 (8) 和1.324 (7) Å]与中性TTF中的相同键长（约1.35 Å）相当。这些特征表明晶体中的分子之间没有发生电荷转移；因此该化合物应被视为共晶体而非有机配合物。晶体结构证实了这一点，其中分子之间未观察到明显的堆积相互作用。
