OD (order-disorder) interpretation and diffuse scattering analysis of an organic polytype with allotwin character: a detailed how-to.

IF 2.5 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2025-12-01 Epub Date: 2025-11-11 DOI:10.1107/S205252062500914X

David Fröschl, Nicolas Kratena, Berthold Stöger, Alexandr Virovets, Tobias Wolflehner

引用次数: 0

Abstract

2,3-Dihydroxy-1,3,4-trimethyl-6-oxo-1,4-cyclohexadiene-1-carboxylic acid crystallizes in an order-disorder (OD) structure with a high stacking fault probability. The diffraction pattern features diffuse scattering and broad peaks, which can be attributed to fragments of two polytypes of a maximum degree of order (MDO). Additional weak peaks indicate existence of a non-MDO polytype. A detailed step-by-step instruction is given on how to develop an OD description and interpret the diffuse scattering using a stochastic growth model.

查看原文本刊更多论文

具有异卵双胞胎特征的有机多型的OD（有序-无序）解释和扩散散射分析：详细的操作方法。

2,3-二羟基-1,3,4-三甲基-6-氧-1,4-环己二烯-1-羧酸结晶为有序无序（OD）结构，具有较高的层错概率。衍射图具有弥漫性散射和宽峰特征，这可归因于两个最大有序度（MDO）多型的碎片。额外的弱峰表明存在非mdo多型。详细的一步一步的指导给出了如何发展OD描述和解释漫射散射使用随机增长模型。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Acta crystallographica Section B, Structural science, crystal engineering and materials CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

3.60

自引率

5.30%

发文量

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.