[K(18C6)₁]SCN | 38295-05-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: [K(18C6)₁]SCN
• 英文别名: potassium(1,4,7,10,13,16-hexaoxacyclooctadecane) thiocyanate；K(18-crown-6)SCN；Potassium(1+), (1,4,7,10,13,16-hexaoxacyclooctadecane-O1,O4,O7,O10,O13,O16)-, thiocyanate；potassium;1,4,7,10,13,16-hexaoxacyclooctadecane;thiocyanate
• CAS: 38295-05-5
• 化学式: CNS*C₁₂H₂₄KO₆
• 分子量: 361.501
• InChiKey: HOPOEBZUQIRAMV-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  [K(18C6)₁]SCN 在 SO₂ 作用下， 以 neat (no solvent) 为溶剂， 以>99的产率得到
  参考文献：
  名称：

  [K（18-crown-6）] + [NCS·SO 2 ] –（18-crown-6 = 1,4,7,10,13,16-hexaoxacyclooctadecane）的合成和晶体结构

  摘要：

  18-皇冠-6（1,4,7,10,13,16-六氧杂环十八烷）与硫氰酸钾在液态二氧化硫中的反应，在乙醚-二氧化硫重结晶后，得到黄色[K（18- [Crown-6）] + [NCS·SO 2 ] –收率98％。振动光谱表明形成了弱的供体-受体复合阴离子[NCS·SO 2 ] –，这已通过X射线晶体学证实：三斜晶系，P（编号2），a = 7.635（2），b = 9.595（2），c = 8.171（1）Å，α= 102.95（2），β= 95.68（2），γ= 111.91（2）°，Z =1。中心对称[K（18-crown-6） ] +阳离子集中在晶胞角上的特殊位置，并且复合阴离子在（1/2，½，½）处围绕反转中心无序排列。尽管S–S键长2.736（9）Å与络合物的不稳定性相符，但这种疾病的性质使其很难在[NCS·SO 2 ] –阴离子中定位某些轻原子的位置。使用在不同温度下的解离压力测量结果确定气态[NCS·SO

  DOI：

  10.1039/dt9940000753
• 作为产物：
  描述：

  在 air 作用下， 以 neat (no solvent) 为溶剂， 生成 [K(18C6)₁]SCN
  参考文献：
  名称：

  [K（18-crown-6）] + [NCS·SO 2 ] –（18-crown-6 = 1,4,7,10,13,16-hexaoxacyclooctadecane）的合成和晶体结构

  摘要：

  18-皇冠-6（1,4,7,10,13,16-六氧杂环十八烷）与硫氰酸钾在液态二氧化硫中的反应，在乙醚-二氧化硫重结晶后，得到黄色[K（18- [Crown-6）] + [NCS·SO 2 ] –收率98％。振动光谱表明形成了弱的供体-受体复合阴离子[NCS·SO 2 ] –，这已通过X射线晶体学证实：三斜晶系，P（编号2），a = 7.635（2），b = 9.595（2），c = 8.171（1）Å，α= 102.95（2），β= 95.68（2），γ= 111.91（2）°，Z =1。中心对称[K（18-crown-6） ] +阳离子集中在晶胞角上的特殊位置，并且复合阴离子在（1/2，½，½）处围绕反转中心无序排列。尽管S–S键长2.736（9）Å与络合物的不稳定性相符，但这种疾病的性质使其很难在[NCS·SO 2 ] –阴离子中定位某些轻原子的位置。使用在不同温度下的解离压力测量结果确定气态[NCS·SO

  DOI：

  10.1039/dt9940000753

文献信息

• Pentaglyme–K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties
  作者：Toshihiko Mandai、Seiji Tsuzuki、Kazuhide Ueno、Kaoru Dokko、Masayoshi Watanabe

  DOI：10.1039/c4cp05017g

  日期：——

  state, irrespective of the paired anions. The solvate structures in the molten state were elucidated by a combination of temperature-dependent Raman spectroscopy and X-ray crystallography. A drastic spectral variation was observed in the [K(G5)1][TfO] Raman spectra, indicating that solvate structures in the crystalline state break apart upon melting. The solvate stability of [K(G5)1]X is closely related

  我们制备了一系列由某些K盐（KX）和五肽酶（G5）组成的二元混合物，这些盐具有不同的盐浓度和阴离子种类（[X] -：[（CF 3 SO 2）2 N] - = [TFSA] -， [CF 3 SO 3 ] - = [TFO] -，[C 4 ˚F 9 SO 3 ] - = [NFO] -，PF 6 -，SCN -），并根据它们的相图，溶剂化物结构和理化性质对其进行表征。它们的相图和热稳定性强烈暗示了等摩尔复合物的形成。对某些等摩尔复合物进行单晶X射线晶体学分析，结果表明G5分子以特征性方式与K +阳离子配位，例如18冠-6醚处于结晶状态，而与成对的阴离子无关。通过结合温度依赖性拉曼光谱和X射线晶体学来阐明熔融状态下的溶剂化物结构。在[K（G5）1] [TfO]拉曼光谱，表明结晶状态下的溶剂合物结构在熔化时会破裂。[K（G5）1 ] X的溶剂化物稳定性与母体盐的离子-离子相互作用密切相关。当K之
• The isothiocyanate complex of triphenylborane forms an unusual coordination polymer with [K(18-crown-6)]⁺, both in the solid state and in solution
  作者：Orde Q. Munro、Nicole Pearson

  DOI：10.1107/s0108270103018262

  日期：2003.10.15

  The title salt, ( 1,4,7,10,13,16-hexaoxacyclooctadecane-kappa(6)O)[( isothiocyanato) triphenylborato-kappaS] potassium(I), [ K(C19H15BNS)( C12H24O6)] or [K(SCNBPh3)(18-crown-6)], where 18-crown- 6 is 1,4,7,10,13,16-hexaoxacyclooctadecane and [SCNBPh3](-) is the (isothiocyanato) triphenylborate anion, exhibits a supramolecular structure that is best described as a helical coordination polymer or molecular screw. This unusual supramolecular structure is based on a framework in which the SCN- ion bridges the chelated K+ ion and the B atom of BPh3 in a mu(2) fashion. The X-ray crystal structure of the title salt has been determined at 100 (1) and 293 (2) K. The K+ ion exhibits axial ligation by the S atom of the [SCNBPh3](-) anion, with a K - S distance of 3.2617 (17) Angstrom (100 K). The trans-axial ligand is an unexpected eta(2)-bound C=C bond of a phenyl group (meta- and para-C atoms) that belongs to the BPh3 moiety of a neighboring molecule. The K-C bond distances span the range 3.099 (3) - 3.310 (3) Angstrom (100 K) and are apparently retained in CDCl3 solution (as evidenced by C-13 NMR spectroscopy). By virtue of the latter interaction, the supramolecular structure is a helical coordination polymer, with the helix axis parallel to the b axis of the unit cell. IR spectroscopy and semi-empirical molecular orbital (AM1) calculations have been used to investigate further the electronic structure of the [SCNBPh3](-) ion.
• Synthetic and structural studies on organotransition metal-indium thiocyanate complexes
  作者：Claire J. Carmalt、Nicholas C. Norman、Richard F. Pember、Louis J. Farrugia

  DOI：10.1016/0277-5387(94)00250-i

  日期：1995.2

  The reaction between In(NCS)(3) and two equivalents of Na[Mo(CO)(3)(eta-C5H5)] afforded the indium thiocyanate complex [In(NCS)Mo(CO)(3)(eta-C5H5)}(2)] (2). The complexes [In(NCS)Fe(CO)(2)(eta-C5H5)}(2)] (3) and [In(NCS)W(CO)(3)(eta-C5H5)}(2)] (4) were prepared similarly. The reaction between 2 and OPPh(3) afforded the complex [In(NCS)(OPPh(3))Mo(CO)(3)(eta-C5H5)}(2)] (5) and that between 3 and 4-picoline afforded [In(NCS)(4-picoline)Fe(CO)(2)(eta-C5H5)}(2)] (6) both of which were characterized by X-ray crystallography. In 5 and 6, the indium centres are four-coordinate with a distorted tetrahedral coordination geometry and the thiocyanate groups are bonded through the nitrogen atom. The reaction between 2 and [K(18-crown-6)][SCN] affords the ionic complex [K(18-crown-6)][In(NCS)(2)Mo(CO)(3)(eta-C5H5)}(2)] (7) which has also been characterized by X-ray crystallography.