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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Volumetric measure of isostructurality
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Volumetric measure of isostructurality

机译：等体积的体积度量

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The numerical descriptors of isostructurality are critically reviewed and to overcome their limitations a new volumetric measure is proposed. It is defined as the percentage ratio of the overlapping volume of molecules in the analyzed structures to the average of the corresponding molecular volumes. For the calculation of this index a numerical approach is presented, which is also capable of treating disordered structures. The use of isostructurality calculations is demonstrated using a series of examples. Homologous 9-alkylthiophenanthrenes are used as simple illustrations of the necessity and applicability of the new descriptor. The structural changes in the inclusion compounds of 5-methoxysulfadiazine with chloroform, dioxane and tetrahydrofuran are analyzed and rationalized with the aid of isostructurality indices. The diverse relationships among a series of helical tubuland diols cocrystallized with simple phenols are also characterized. The modifications in molecular and crystal structures are correlated with the calculated degree of isostructurality. [References: 19]
机译：对同构性的数值描述进行了严格审查，并克服了其局限性，提出了一种新的体积测量方法。它定义为分析结构中分子重叠体积与相应分子体积平均值的百分比。为了计算该指数，提出了一种数值方法，其也能够治疗无序结构。通过一系列示例演示了等构性计算的使用。同源的9-烷基噻吩菲被用作对新描述符的必要性和适用性的简单说明。分析了5-甲氧基磺胺嘧啶与氯仿，二恶烷和四氢呋喃的包合物的结构变化，并通过等构度指数进行了合理化。还描述了与简单酚共结晶的一系列螺旋微管二醇之间的不同关系。分子和晶体结构的修饰与计算的同质度相关。 [参考：19]

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