Crystal structure of diclazuril, C17H9Cl3N4O2

IF 0.3 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction Pub Date : 2022-10-03 DOI:10.1017/S0885715622000410

J. Kaduk, S. Gates-Rector, T. Blanton

引用次数: 0

Abstract

The crystal structure of diclazuril has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Diclazuril crystallizes in space group P21/a (#14) with a = 27.02080(18), b = 11.42308(8), c = 5.36978(5) Å, β = 91.7912(7)°, V = 1656.629(15) Å3, and Z = 4. The crystal structure consists of layers of molecules parallel to the ac-plane. A strong N–H⋯O hydrogen bond links the molecules into dimers along the a-axis with a graph set R2,2(8). The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

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二氯氰脲C17H9Cl3N4O2的晶体结构

利用同步加速器X射线粉末衍射数据求解和细化了双氯脲的晶体结构，并利用密度泛函理论技术对其进行了优化。双唑脲在空间群P21/a（#14）中结晶，a=27.02080（18），b=11.42308（8），c=5.36978（5）Å，β=91.7912（7）°，V=1656.629（15）Å3，Z=4。晶体结构由平行于ac平面的分子层组成。一个强的N–H·O氢键将分子沿着A轴连接成二聚体，图集为R2，2（8）。粉末图案已提交给ICDD，以纳入粉末衍射文件™ （PDF®）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

$Powder Diffraction$

Powder Diffraction 工程技术-材料科学：表征与测试

CiteScore

0.90

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： Powder Diffraction is a quarterly journal publishing articles, both experimental and theoretical, on the use of powder diffraction and related techniques for the characterization of crystalline materials. It is published by Cambridge University Press (CUP) for the International Centre for Diffraction Data (ICDD).