Crystal chemistry of trialkylsilyl-capped (3Z)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order-disorder descriptions

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• 作者：Daniel Lumpi ; Paul Kautny ; Berthold St&ouml ; ger and Johannes Fr&ouml ; hlich
• 关键词：layer structures ; twinning ; order&ndash ; disorder theory ; desymmetrization ; polymorphism ; Hirshfeld fingerprint plots
• 刊名：Acta Crystallographica Section B
• 出版年：2016
• 出版时间：October 2016
• 年：2016
• 卷：72
• 期：5
• 页码：753-762
• 全文大小：2030K
• ISSN：2052-5206

文摘

The crystallization behavior of trimethylsilyl-capped (3Z)-4-(methylthio)-3-penten-1-yne (1-TMS) and the triisopropylsilyl and tert-butyldimethylsilyl analogues (1-TIPS) and (1-TBDMS) was investigated. (1-TMS) crystallizes in the Sohncke space group P2₁2₁2₁ with Z′ = 1. (1-TIPS) exists as two polymorphs, both crystallizing in with Z′ = 2 independent molecules. Polymorph (I) is an order–disorder (OD) twin. Two interpretations in terms of M = 1 or M = 2 kinds of OD layers are possible, with different degrees of idealization. Polymorph (II) is fully ordered (non-twinned). Its structure can be derived from polymorph (I) by inverting the orientation of every second molecule. (1-TBDMS) (, Z′ = 2) is an OD twin, where the OD description is unambiguously in M = 1 kinds of layers.