ponazuril, C18H14F3N3O6S晶体结构

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

Powder Diffraction Pub Date : 2022-10-03 DOI:10.1017/S0885715622000409

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

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引用次数: 0

摘要

利用同步加速器x射线粉末衍射数据对ponazuril的晶体结构进行了求解和细化，并利用密度泛函理论技术对其进行了优化。Ponazuril在P21/c(#14)空间群中结晶，a = 8.49511(6)， b = 12.38696(6)， c = 18.84239(17) Å， β = 96.7166(4)°，V = 1969.152(12) Å3, Z = 4。N-H⋯O氢键沿a轴将分子连接成链，图集C1,1(6)。粉末图案已提交给ICDD，纳入粉末衍射文件™(PDF®)。

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Crystal structure of ponazuril, C18H14F3N3O6S

The crystal structure of ponazuril has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Ponazuril crystallizes in space group P21/c (#14) with a = 8.49511(6), b = 12.38696(6), c = 18.84239(17) Å, β = 96.7166(4)°, V = 1969.152(12) Å3, and Z = 4. N–H⋯O hydrogen bonds link the molecules into chains along the a-axis, with a graph set C1,1(6). The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

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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).