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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >The use of Mo Ka radiation in the assignment of the absolute configuration of light-atom molecules; the importance of high-resolution data
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The use of Mo Ka radiation in the assignment of the absolute configuration of light-atom molecules; the importance of high-resolution data

机译：使用Mo Ka辐射分配光原子分子的绝对构型;高分辨率数据的重要性

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摘要

Recent studies have confirmed the usefulness of the Hooft and Parsons methodologies for determination of the absolute crystal structures of enantiopure light-atom compounds using Cu Kα radiation. While many single-crystal diffractometers used for small-molecule structure determination are equipped with molybdenum anodes, use of data from such instruments for the absolute structure determination of light-atom crystal structures is rarely documented and has often been found to be unsuccessful. The Hooft and Parsons methodologies have been applied to 44 data sets obtained from single crystals containing light-atom molecules of known chirality using Mo Kα radiation. Several factors influencing the calculation of accurate and precise values for the Hooft and Parsons parameters obtained from these data sets have been identified, the inclusion of high-resolution diffraction data being particularly important. The correct absolute structure was obtained in all cases, with the standard uncertainties of the final absolute structure parameters below 0.1 for the great majority.
机译：最近的研究证实了Hooft和Parsons方法论对使用CuKα辐射确定对映纯光原子化合物的绝对晶体结构的有用性。尽管许多用于小分子结构测定的单晶衍射仪都配备了钼阳极，但很少有文献记载将此类仪器的数据用于光原子晶体结构的绝对结构测定，而且经常发现这种方法不成功。 Hooft和Parsons方法已应用于44个数据集，这些数据集是使用MoKα辐射从含有已知手性的光原子分子的单晶中获得的。已经确定了影响从这些数据集获得的Hooft和Parsons参数的精确值的计算的几个因素，包括高分辨率衍射数据尤为重要。在所有情况下，都可获得正确的绝对结构，其中绝大多数的最终绝对结构参数的标准不确定度低于0.1。

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