ON ENANTIOMORPH-POLARITY ESTIMATION
ON ENANTIOMORPH-POLARITY ESTIMATION
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DOI：
10.1107/s0108767383001762
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发表时间：
1983-01-01
期刊：
影响因子：
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通讯作者：
FLACK, HD
中科院分区：
文献类型：
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作者：
FLACK, HD
本文从理论上和实验上研究了Rogers的η参数对映体极性估计的行为，并对七种分类良好的化合物的模拟强度数据进行了研究。 另一种参数x，从相关的对称中心的孪生组件的非相干散射的基础上，也被认为是。结果发现，这两个参数是非常适合在最小二乘程序的实施，收敛良好。对于接近中心对称的结构，η参数可以给出错误和过于精确的手征极性指示，而x参数没有这种缺陷，并且比η收敛得更快。
The behaviour of Rogers's η parameter for enantiomorph-polarity estimation is examined theoretically and experimentally on simulated intensity data for seven well-assorted compounds. An alternative parameter x, based on incoherent scattering from twin components related by a centre of symmetry, is also considered. It is found that both parameters are very well adapted to implementation in a least-squares program and converge well. The η parameter can give false and over-precise indications of chirality-polarity for structures which are nearly centrosymmetric, whereas the x parameter does not have this fault and converges more rapidly than η.