Di-tert-butyldiisothiocyanatotin(IV)

IUCrData Pub Date : 2025-01-01 DOI:10.1107/S2414314624012446

Anne Kamrowski , Hans Reuter

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Abstract

Di-tert-butyldiisothiocyanatotin(IV), ^tBu₂Sn(NCS)₂, exhibits a new kind of intermolecular association via Sn⋯S interactions resulting in an antiparallel, zigzag arrangement of the molecular dipole moments. The chain-like structure motif is classified as Am2c according to its structure determining symmetry elements.

The title compound, [Sn(C₄H₉)₂(NCS)₂], which crystallizes with one and a half molecules in the asymmetric unit, represents a new structure type for intermolecular sulfur⋯tin interactions, which is characterized by an antiparallel (A) arrangement of the dipole moments of the individual molecules. In the resulting zigzag chains, the molecules are related to each other by mirror planes (m) and twofold rotation axes (2), both perpendicular to the propagation plane, while translation is realized via a glide plane in direction of the crystallographic c axis, a combination of symmetry elements unique in the structural chemistry of diorganotin(IV) dihalides and pseudohalides, R₂SnX₂ with X = Hal or NCS. Its characteristics are subsumed in the term Am2c for this kind of intermolecular association pattern. The tilting of the NSnN-planes in relation to the propagation plane is described in terms of spherical coordinates.

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Di-tert-butyl-diiso-thio-cyanato-tin (IV)。

标题化合物[Sn(C4H9)2(NCS)2]在不对称单元中与一个半分子结晶，代表了分子间硫锡相互作用的新结构类型，其特征在于单个分子偶极矩的反平行(a)排列。在由此产生的之字形链中，分子之间通过镜面(m)和双旋转轴(2)相互连接，两者都垂直于传播平面，而通过晶体学c轴方向的滑动面实现平移，这是双有机锡（IV）二卤化物和假卤化物结构化学中独特的对称元素组合，r2snx2具有X = Hal或NCS。对于这种分子间结合模式，其特征被归入术语Am2c。nsnn平面相对于传播平面的倾斜是用球坐标来描述的。

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