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2,3,7,8,12,13,17,18-八溴-5,10,15,20-四（五氟苯基）卟啉的氯仿单溶剂合物和四氢呋喃单溶剂合物的晶体结构

Crystal structures of 2,3,7,8,12,13,17,18-octa-bromo-5,10,15,20-tetra-kis-(penta-fluoro-phen-yl)porphyrin as the chloro-form monosolvate and tetra-hydro-furan monosolvate.

作者信息

Kingsbury Christopher J, Flanagan Keith J, Kielmann Marc, Twamley Brendan, Senge Mathias O

机构信息

School of Chemistry, Trinity Biomedical Science Institute, 152-160 Pearse Street, Trinity College Dublin, The University of Dublin, Dublin 2, Ireland.

出版信息

Acta Crystallogr E Crystallogr Commun. 2020 Jan 17;76(Pt 2):214-220. doi: 10.1107/S2056989020000432. eCollection 2020 Feb 1.

DOI:10.1107/S2056989020000432
PMID:32071749
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7001836/
Abstract

The crystal structures of the title compounds, two solvates (CHCl and THF) of a symmetric and highly substituted porphyrin, CHBrFN or OBrTPFPP, are described. These structures each feature a non-planar porphyrin ring, exhibiting a similar conformation of the strained ring independent of solvent identity. These distorted porphyrins are able to form hydrogen bonds and sub-van der Waals halogen inter-actions with enclathrated solvent; supra-molecular inter-actions of proximal macrocycles are additionally affected by solvent choice. The crystal studied for compound was refined as an inversion twin. One penta-fluoro-phenyl group was modelled as disordered over two sites [occupancy ratio = 0.462 (7):0.538 (7)]. The chloro-form solvate was also modelled as disordered over two orientations [occupancy ratio = 0.882 (7): 0.118 (7).

摘要

描述了标题化合物（一种对称且高度取代的卟啉CHBrFN或OBrTPFPP的两种溶剂化物（CHCl和THF））的晶体结构。这些结构均具有非平面的卟啉环，无论溶剂种类如何，都呈现出类似的应变环构象。这些扭曲的卟啉能够与包合的溶剂形成氢键和次范德华卤素相互作用；近端大环的超分子相互作用还会受到溶剂选择的影响。对化合物研究的晶体被精修为一个倒易孪晶。一个五氟苯基被模拟为在两个位置上无序 [占有率比 = 0.462 (7):0.538 (7)]。氯仿溶剂化物也被模拟为在两个取向上无序 [占有率比 = 0.882 (7): 0.118 (7)]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/71c9/7001836/d8790268a0c9/e-76-00214-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/71c9/7001836/a43b85ad37c6/e-76-00214-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/71c9/7001836/758742afaa0d/e-76-00214-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/71c9/7001836/6c8520fdf042/e-76-00214-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/71c9/7001836/91c5a8a4b267/e-76-00214-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/71c9/7001836/d8790268a0c9/e-76-00214-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/71c9/7001836/a43b85ad37c6/e-76-00214-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/71c9/7001836/758742afaa0d/e-76-00214-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/71c9/7001836/6c8520fdf042/e-76-00214-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/71c9/7001836/91c5a8a4b267/e-76-00214-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/71c9/7001836/d8790268a0c9/e-76-00214-fig5.jpg

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