Refinement of the crystal structure of trans-stilbene (TSB). The molecular structure in the crystalline and gaseous phases
Refinement of the crystal structure of trans-stilbene (TSB). The molecular structure in the crystalline and gaseous phases
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反式二苯乙烯（TSB）晶体结构的细化。
DOI：
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发表时间：
1975
期刊：
影响因子：
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通讯作者：
A. Vos
中科院分区：
文献类型：
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作者：
A. Hoekstra;P. Meertens;A. Vos
反式-二苯乙烯（TSB）的晶体结构已经用在-160 ° C下在AD 3 Nonius衍射仪上用Zr过滤的Mo辐射测量的强度进行了细化。空间群为P21/a，a= 12.287（3），B=5“660（3），e= 15.478（5）/~，fl= 112.03（1）°。在单胞中有两个独立的分子位于反转中心。最小二乘改进基于4761个独立反射，R=0-07。与最近研究的那些相比，晶体几乎没有显示出无序[1974，Newton & Allinger，Aeta Cryst.（1974）。B30，411-415]。在固态下，分子近似为平面，C（乙烯）-C（苯基）扭转角q~的平均值为5.2 °。TSB分子在气相中的（~2）m值（31 ± 5 °）与从头算预测的（~02）m值（28°）符合得很好。讨论了键长和键角。
The crystal structure of trans-stilbene (TSB) has been refined with intensities measured at -160°C on an AD3 Nonius diffractometer with Zr-filtered Mo radiation. The space group is P21/a with a= 12.287 (3), b=5"660 (3), e= 15.478 (5)/~, fl= 112.03 (1) °. There are two independent molecules lying at inversion centres in the unit cell. The least-squares refinement has been based on 4761 independent reflexions, R=0-07. The crystals hardly show disorder in contrast to those recently studied [Finder, Newton & Allinger, Aeta Cryst. (1974). B30, 411-415]. In the solid state the molecules are approximately planar, the average value of the C(ethylene)-C(phenyl) torsion angle q~ is 5.2 °. The value of (~2)m for the TSB molecules in the gas phase (31 +_ 5 °) shows good agreement with the (~02) m value predicted by ab initio calculations (28°). The bond lengths and angles are discussed.