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首页> 外文期刊>Journal of chemical crystallography >Nonisomorphous x-ray structures of tritylnitrile and tritylisonitrile
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Nonisomorphous x-ray structures of tritylnitrile and tritylisonitrile

机译：三苯甲基腈和三苯乙腈的非同构X射线结构

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摘要

The crystal structures of a related series of isosteric compounds, namely tritylnitrile 1, tritylisonitrile 2, and a solid solution of tritylnitrile/tritylisonitrile 3 have been determined by single crystal X-ray diffraction. The bond lengths, angles, and intermolecular interactions do not deviate significantly from previously reported nitriles and isonitriles. These isosteric compounds pack in nonisomorphous but very similar structures. Subtle differences between the packing of 1 and 2 are detailed. The solid solution of tritylnitrile/tritylisonitrile 3 is isomorphous with the structure of tritylnitrile 1. This solid solution possesses substitutional disorder involving the nitrile and isonitrile groups (Z′ = 2, nitrile/isonitrile occupancy ratios 53.7/46.3 and 54.6/45.4). The structure of tritylisonitrile 2 possesses positional disorder over two sites (Z′ = 2, occupancy ratio of 93.1/6.9). A comparison with previously reported nearly isosteric structures reveals that other chemically dissimilar compounds crystallize in each of the two molecular packing arrangements described in this report. Structure 1: monoclinic, P2 _1/c, a = 18.049(11) ?, b = 9.583(6) ?, c = 17.824(11) ?, β = 108.680(10)°, V = 2921(3) ? ~3, Z = 8, R _1 = 0.0467, wR _2 = 0.1491. Structure 2: triclinic, P, a = 9.5877(13) ?, b = 10.7479(14) ?, c = 14.809(2) ?, α = 88.457(2)°, β = 80.303(2)°, γ = 77.128(2)°, V = 1466.4(3) ? ~3, Z = 4, R _1 = 0.0423, wR _2 = 0.1151. Structure 3: monoclinic, P2 _1/c, a = 18.03464(15) ?, b = 9.5739(8) ?, c = 17.8251(11) ?, β = 108.5920(10)°, V = 2917.4(4) ? ~3, Z = 8, R _1 = 0.0587, wR _2 = 0.1734.
机译：已经通过单晶X射线衍射测定了一系列相关的等构化合物，即三苯甲基腈1，三苯乙腈2和三苯甲基腈/三苯乙腈3的固溶体的晶体结构。键的长度，角度和分子间的相互作用与以前报道的腈和异腈没有显着偏离。这些等构化合物以非同构但非常相似的结构堆积。详细说明了1和2的包装之间的细微差异。三苯甲基腈/三苯甲基腈3的固溶体与三苯甲基腈1的结构同构。该固溶体具有涉及腈和异腈基团的取代无序（Z'= 2，腈/腈的占有率53.7 / 46.3和54.6 / 45.4）。三苯乙腈2的结构在两个位点上具有位置混乱（Z'= 2，占有率为93.1 / 6.9）。与先前报道的近等构结构的比较表明，其他化学上不同的化合物在本报告所述的两种分子堆积排列中均会结晶。结构1：单斜晶，P2 _1 / c，a = 18.049（11）α，b = 9.583（6）α，c = 17.824（11）α，β= 108.680（10）°，V = 2921（3）α 〜3，Z = 8，R _1 = 0.0467，wR _2 = 0.1491。结构2：三斜晶，P，a = 9.5877（13）α，b = 10.7479（14）α，c = 14.809（2）α，α= 88.457（2）°，β= 80.303（2）°，γ= 77.128 （2）°，V = 1466.4（3）？ 〜3，Z = 4，R _1 = 0.0423，wR _2 = 0.1151。结构3：单斜晶，P2 _1 / c，a = 18.03464（15）α，b = 9.5739（8）α，c = 17.8251（11）α，β= 108.5920（10）°，V = 2917.4（4）α 〜3，Z = 8，R _1 = 0.0587，wR _2 = 0.1734。

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