Two New Polymorphs of Meso-Chlorinated BODIPY Dyes

IF 0.4 4区化学 Q4 CRYSTALLOGRAPHY

Journal of Chemical Crystallography Pub Date : 2024-07-21 DOI:10.1007/s10870-024-01022-5

Paul G. Waddell, Jennifer F. Wallis, Annabelle Mattern, Lee J. Higham

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Abstract

New polymorphs of (2-(chloro(pyrrol-2-ylidene)methyl)pyrrole)-difluoro-borane (1) and (2-(chloro(4-ethyl-3,5-dimethyl-2H-pyrrol-2-ylidene)methyl)pyrrole)-4-ethyl-3,5-dimethyl-1H-pyrrolato)-difluoro-borane (2) were identified using single crystal X-ray diffraction. The new polymorph of 1 crystallises in the triclinic, P-1 space group with an asymmetric unit comprising two crystallographically-independent molecules (Z′ = 2). The differences between this structure and that of the known polymorph of 1 are attributed to the formation of two distinct dimer motifs in each polymorph and the packing between these dimer units. The new polymorph structure of 2, exhibits a similar asymmetric unit to the known form, comprising 3 molecules (Zʹ = 3). The two structures differ in the orientation of the molecules within the trimeric asymmetric unit and the manner in which these trimers pack along the crystallographic [010] direction.

Graphical Abstract

The triclinic polymorph of 8-chloro BODIPY exhibits an asymmetric unit with two crystallographically-independent molecules.

Abstract Image

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中氯化 BODIPY 染料的两种新多晶型

利用单晶 X 射线衍射法，确定了 (2-(氯(吡咯-2-亚基)甲基)吡咯)-二氟硼烷 (1) 和 (2-(氯(4-乙基-3,5-二甲基-2H-吡咯-2-亚基)甲基)吡咯)-4-乙基-3,5-二甲基-1H-吡咯)-二氟硼烷 (2) 的新多晶型。1 的新多晶型在三linic P-1 空间群中结晶，其不对称单元由两个晶体学上独立的分子组成（Z′ = 2）。这种结构与 1 的已知多晶型结构之间的差异归因于每种多晶型中形成的两个不同的二聚体图案以及这些二聚体单元之间的堆积。2 的新多态结构与已知形式的不对称单元相似，由 3 个分子组成（Zʹ = 3）。这两种结构的不同之处在于三聚体不对称单元中分子的取向以及这些三聚体沿晶体学 [010] 方向的堆积方式。

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来源期刊

Journal of Chemical Crystallography 化学-光谱学

CiteScore

1.50

自引率

12.50%

发文量

审稿时长

6.3 months

期刊介绍： Journal of Chemical Crystallography is an international and interdisciplinary publication dedicated to the rapid dissemination of research results in the general areas of crystallography and spectroscopy. Timely research reports detail topics in crystal chemistry and physics and their relation to problems of molecular structure; structural studies of solids, liquids, gases, and solutions involving spectroscopic, spectrometric, X-ray, and electron and neutron diffraction; and theoretical studies.