CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTER .7. ESTIMATING AVERAGE MOLECULAR DIMENSIONS FROM THE CAMBRIDGE STRUCTURAL DATABASE

被引：13

作者：

TAYLOR, R

KENNARD, O

机构：

[1] Univ of Cambridge, Crystallographic, Data Cent, Cambridge, Engl, Univ of Cambridge, Crystallographic Data Cent, Cambridge, Engl

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1986年 / 26卷 / 01期

关键词：

COMPUTER SIMULATION - CRYSTALS - Structure - INFORMATION DISSEMINATION - INFORMATION RETRIEVAL SYSTEMS;

D O I：

10.1021/ci00049a006

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The Cambridge Structural Database contains the atomic coordinates of some 40 000 organocarbon crystal structures. It is therefore likely to be a major source of data in future determinations of average molecular dimensions. From a statistical point of view, there is no single 'optimum' method of obtaining such averages. Practical guidelines are suggested here on the basis of computer-simulation results.

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页码：28 / 32

页数：5

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