三烷基硅基封端的(3Z)-4-(甲硫基)-3-戊烯-1-炔的晶体化学：多晶型性、孪晶以及有序-无序描述的模糊性
Crystal chemistry of trialkylsilyl-capped (3Z)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and ambiguity of order-disorder descriptions.
作者信息
Lumpi Daniel, Kautny Paul, Stöger Berthold, Fröhlich Johannes
机构信息
Institute of Applied Synthetic Chemistry, TU Wien, Vienna, Austria.
Institute of Chemical Technologies and Analytics, TU Wien, Vienna, Austria.
出版信息
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Oct 1;72(Pt 5):753-762. doi: 10.1107/S2052520616010969. Epub 2016 Sep 29.
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 P222 with Z' = 1. (1-TIPS) exists as two polymorphs, both crystallizing in P\overline 1 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) (P\overline1, Z' = 2) is an OD twin, where the OD description is unambiguously in M = 1 kinds of layers.
研究了三甲基硅基封端的(3Z)-4-(甲硫基)-3-戊烯-1-炔(1-TMS)以及三异丙基硅基和叔丁基二甲基硅基类似物(1-TIPS)和(1-TBDMS)的结晶行为。(1-TMS)在 Sohncke 空间群 P222 中结晶，Z' = 1。(1-TIPS)以两种多晶型物形式存在，二者均在 P\overline 1 中结晶，Z' = 2 个独立分子。多晶型物(I)是有序-无序(OD)孪晶。对于 M = 1 或 M = 2 种 OD 层有两种不同程度理想化的解释。多晶型物(II)是完全有序的(非孪晶)。其结构可通过反转每隔一个分子的取向从多晶型物(I)推导得出。(1-TBDMS)(P\overline1, Z' = 2)是一个 OD 孪晶，其中 OD 描述明确为 M = 1 种层。
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