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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Crystal engineering using trisphenols. Three-dimensional hydrogen-bonding networks in 1,1,1-tris(4-hydroxyphenyl)ethane, its hydrated adduct with 1,4-diazabicyclo[2.2.2]octane(1/1/1) and its adduct with piperazine(4/3)
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Crystal engineering using trisphenols. Three-dimensional hydrogen-bonding networks in 1,1,1-tris(4-hydroxyphenyl)ethane, its hydrated adduct with 1,4-diazabicyclo[2.2.2]octane(1/1/1) and its adduct with piperazine(4/3)

机译：使用三酚的晶体工程。 1,1,1-三（4-羟苯基）乙烷，其与1,4-二氮杂双环[2.2.2]辛烷（1/1/1）的水合加合物以及与哌嗪的加合物的三维氢键网络4/3）

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In 1,1,1-tris(4-hydroxyphenyl)ethane, C20H18O3 (1), monoclinic Ia, a = 7.9781(10), b = 18.558(3), c = 11.1995(13)Angstrom, beta = 101.668(9)degrees, with Z = 4, each of the hydroxyl groups acts as both a donor and an acceptor of hydrogen bonds of the type O-H ... O. The molecules are thus connected into square nets, graph set R-4(4)(38), pairs of which are then interwoven; the nets are themselves interconnected by further hydrogen bonds to give a continuous three-dimensional network. In 1,1,1-tris(4-hydroxyphenyl)ethane-1,4-diazabicyclo[2.2.2]octane-water (1/1/1), C20H18O3.-C6H12N2.H2O (2), triclinic , a = 10.421(2), b = 10.734(2), c = 10.9756(13)Angstrom, alpha = 76.645(12), beta = 74.513(11), gamma = 89.305(13)degrees, with Z = 2, the water molecules are linked to the trisphenol and the diamine units by O-H ... O and O-H ... N hydrogen bonds, respectively, to form a linear aggregate. These aggregates are linked into chains by the formation of O-H ... N hydrogen bonds between the trisphenol and the neighbouring diamine; however, alongside hydrogen-bond formation between the trisphenol and the diamine, there is also partial transfer of a proton, so that the intra-chain links between trisphenol and diamine units are in fact a mixture of O-H ... N and N-H ... O hydrogen bonds. These chains in the [101] direction are cross-linked by further O-H ... O hydrogen bonds, involving only trisphenol O atoms, which form chains in both the [010] and [001] directions, thus generating a continuous three-dimensional network. Adduct (3), 1,1,1-tris(4-hydroxyphenyl)ethane-piperazine (4/3), (C20H18O3)(4).(C4H10N2)(3), triclinic , a = 12.5049(11), b = 12.7046(10), c = 14.6226(9)Angstrom, alpha = 113.738(6), beta = 100.839(6), gamma = 102.438(7)degrees, with Z = 1, has two independent trisphenol molecules in general positions and three independent piperazine molecules lying about centres of inversion. The five independent components of the asymmetric unit are linked together by means of three O-H ... N and one O-H ... O hydrogen bonds to form an open aggregate containing no hydrogen-bonded rings. These aggregates are connected into three sets of interlinked chains in the [010], [001] and <[(1)over bar 10]> directions: the [010] and <[(1)over bar 10]> chains employ only O-H ... O hydrogen bonds, while the [001] chains employ both O-H ... N and N-H ... O hydrogen bonds. Additionally, the inversion symmetry at each piperazine unit gives rise to further interlinks.
机译：在1,1,1-三（4-羟苯基）乙烷中，C20H18O3（1），单斜晶系Ia，a = 7.9781（10），b = 18.558（3），c = 11.1995（13）埃，beta = 101.668（9） Z = 4时，每个羟基都同时充当OH ... O型氢键的供体和受体。分子因此连接成方网，图组R-4（4） （38），然后将其成对交织;网络本身通过进一步的氢键相互连接，形成一个连续的三维网络。在1,1,1-三（4-羟基苯基）乙烷-1,4-二氮杂双环[2.2.2]辛烷-水（1/1/1）中，C20H18O3.-C6H12N2.H2O（2），三斜晶上，a = 10.421（2），b = 10.734（2），c = 10.9756（13）埃，alpha = 76.645（12），beta = 74.513（11），伽马= 89.305（13）度，当Z ＝ 2时，水分子分别通过OH··O和OH··N的氢键与三酚和二胺单元连接，形成线性聚集体。这些聚集体通过在三酚与相邻的二胺之间形成O-H ... N氢键而连接成链;然而，除了在三酚和二胺之间形成氢键外，质子也有部分转移，因此三酚和二胺单元之间的链内连接实际上是OH ... N和NH。的混合物。 O氢键这些在[101]方向上的链通过仅涉及三酚O原子的其他OH ... O氢键交联，它们在[010]和[001]方向上均形成链，从而产生连续的三维网络。加合物（3），1,1,1-三（4-羟苯基）乙烷-哌嗪（4/3），（C20H18O3）（4）。（C4H10N2）（3），三斜晶， a = 12.5049（11），b = 12.7046（10），c = 14.6226（9）埃，alpha = 113.738（6），beta = 100.839（6），伽马= 102.438（7）度，Z = 1，具有一般位置上有两个独立的三酚分子，位于反转中心附近的三个独立的哌嗪分子。不对称单元的五个独立组分通过三个O-H ... N和一个O-H ... O氢键连接在一起，形成一个不包含氢键环的开放聚集体。这些聚集体在[010]，[001]和<[（1）上方的10条]>方向上连接成三组相互链接的链：[010]和<[（1）上方的10条]>链仅使用OH ... O氢键，而[001]链同时使用OH ... N和NH ... O氢键。另外，在每个哌嗪单元上的反对称性引起了进一步的互连。

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