1,1,3,3-tetracyano-2-ethoxypropenide potassium salt | 625384-97-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,1,3,3-tetracyano-2-ethoxypropenide potassium salt
• 英文别名: potassium 1,1,3,3-tetracyano-2-ethoxypropenide x；potassium 1,1,3,3,-tetracyano-2-ethoxypropenide；potassium 1,1,3,3-tetracyano-2-ethoxypropenide；K(1,1,3,3-tetracyano-2-ethoxypropenide)
• CAS: 625384-97-6
• 化学式: C₉H₅N₄O*K
• 分子量: 224.263
• InChiKey: BMEPGHOBTZLNMY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.05
• 重原子数：
  15.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  104.39
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1,1,3,3-tetracyano-2-ethoxypropenide potassium salt 、 水 以 水 为溶剂， 生成 nickel(II) 1,1,3,3-tetracyano-2-ethoxypropenide dihydrate
  参考文献：
  名称：

  Polynitriles as ligands: new coordination polymers with the 1,1,3,3-tetracyano-2-ethoxypropenide (tcnp − ) bridging ligand

  摘要：

  New polymeric materials of formula [M(tcnp)(2)(H2O)(2)] (M=Mn-II, 1; Fe-II, 2; Co-II, 3 and Cu-II, 4; tcnp(-) = [(NC)(2)CC(OEt)C(CN)(2)](-) = 1,1,3,3-tetracyano-2-ethoxypropenide anion) have been synthesized and characterized by infrared spectroscopy and X-ray crystallography. Crystal structures were determined for 1, 3 and 4. In these compounds, the organic ligand acts in a bridging mode with two of its four nitrogen atoms arising from the two different C(CN)(2) units; each metal ion has a centrosymmetric pseudo-octahedral trans-MN4O2 environment with four nitrogen atoms from four organic ligands and two oxygen atoms from water molecules. The octahedron, almost regular in 1 and 3, is distorted in 4, with a strong elongation along the pseudo fourfold axis. In all compounds (1-4), the molecular arrangement, which involves 16-membered M(NCCCCCN)(2)M dimetallacycles arising from the bridging mode of the organic ligand, can be described as chains of such dimetallacycles running along the [1-10] direction. Intra-chain M...M distances (9.017 Angstrom in 1, 8.887 Angstrom in 3 and 9.133 Angstrom in 4) are significantly longer than those observed in the corresponding mu(2)-bridging dicyanamide derivatives (approximate to7.4 Angstrom); these large differences can be explained from the coordination mode of the mu(2)-bridging tcnp ligand. Consequently, the shortest M...M distances are of the inter-chain type (8.282 Angstrom in 1, 8.245 Angstrom in 3 and 8.120 Angstrom in 4); they occur along the [10 0] direction between metal ions of eclipsed chains and correspond to the a parameter. In the ab plane, the adjacent chains are connected by hydrogen bonds between the coordinated water molecules and one of the uncoordinated nitrogen atoms of the organic ligand, giving rise to 2D structures. For each compound, magnetic susceptibility measurements show a Curie law in the whole temperature range in agreement with the large separation between the paramagnetic ions. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(03)00150-5
• 作为产物：
  描述：

  1,1-diethoxy-2,2-dicyanoethylene 、 potassium tert-butylate 、 丙二腈 以 乙醇 为溶剂， 生成 1,1,3,3-tetracyano-2-ethoxypropenide potassium salt
  参考文献：
  名称：

  The synthesis, characterization, X-ray structure and magnetism of dinuclear-based bis[μ-(1,1,3,3-tetracyano-2-ethoxypropenido-κ2N,N′) (1,1,3,3-tetracyano-2-ethoxypropenido-κN)(2,2′-bipyridine)copper(II)] organized in alternating chains via semi-coordinating Cu–N distances

  摘要：

  The monoanionic ligand 1,1,3,3-tetracyano-2-ethoxypropenide (tcnoet) is reported with its Cu-II-bpy complex of formula [Cu2(mu-tcnoet)(2)(tcnoet)(2)(bpy)(2)]. The structure has been determined using X-ray diffraction and features an alternating chain with bridging tcnoet ligands. One ligand acts as a bidentate, dinucleating ligand with one short Cu-N and one medium Cu-N bond, whereas the other tcnoet is largely monodentate, albeit with a very weak interdimer Cu-N bond. Despite the arrangement in dinuclear units, further arranged into linear chains through the non-bridging tcnoet ligand, the compound shows no significant magnetic exchange, as deduced from magnetic susceptibility down to 4 K. Ligand-field, IR and EPR spectra in the solid state and in frozen solution are reported and are consistent with the overall structure. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.11.023

文献信息

• Hydrogen bonding and π–π interactions in the cocrystal salt [Fe(bpe)₂(H₂O)₄](TCEP)₂·2(bpe) [bpe is <i>trans</i>-1,2-bis(pyridin-4-yl)ethene and TCEP is 1,1,3,3-tetracyano-2-ethoxypropenide]
  作者：Abderrezak Addala、David K. Geiger、Zouaoui Setifi、Fatima Setifi

  DOI：10.1107/s2053229619002444

  日期：2019.3.1

  The cocrystal salt tetraaquabis[trans‐1,2‐bis(pyridin‐4‐yl)ethene‐κN]iron(II) bis(1,1,3,3‐tetracyano‐2‐ethoxypropenide)–trans‐1,2‐bis(pyridin‐4‐yl)ethene (1/2), [Fe(C12H10N2)2(H2O)4](C9H5N4O)2·2C12H10N2, is a rare example of a mononuclear FeII compound with trans‐1,2‐bis(pyridin‐4‐yl)ethane (bpe) ligands. The complex cation resides on a crystallographically imposed inversion center and exhibits a tetragonally

  共晶盐tetraaquabis [反式-1,2-双（吡啶-4-基）乙烯-κ Ñ ]铁（II）双（1,1,3,3-四氰基-2- ethoxypropenide） -反式-1,2- -双（吡啶-4-基）乙烯（1/2），[Fe（C 12 H 10 N 2）2（H 2 O）4 ] [C 9 H 5 N 4 O）2 ·2C 12 H 10 N图2是具有反式的单核Fe II化合物的罕见例子。1,2-双（吡啶-4-基）乙烷（bpe）配体。络合物阳离子位于晶体学施加的反转中心上，并呈现出四边形扭曲的八面体配位几何形状。不对称的bpe配体和共结晶的bpe分子基本上都是平面的。1,1,3,3-四氰基-2-乙氧基丙烯键抗衡离子是非平面的，键长与电子的显着离域一致。扩展的结构表现出广泛的O-H…N氢键网络，其复阳离子层通过共结晶bpe连接。配位和共结晶的bpe都参与π-π相互作用。Hirshfeld和指纹图揭示了
• The Key Role of the Intermolecular π−π Interactions in the Presence of Spin Crossover in Neutral [Fe(abpt)₂A₂] Complexes (A = Terminal Monoanion N Ligand)
  作者：Gaelle Dupouy、Mathieu Marchivie、Smail Triki、Jean Sala-Pala、Jean-Yves Salaün、Carlos J. Gómez-García、Philippe Guionneau

  DOI：10.1021/ic800955r

  日期：2008.10.6

  and characterized by infrared spectroscopy, magnetic properties and by variable-temperature single-crystal X-ray diffraction. The crystal structure determinations of 1 and 2 reveal in both cases centrosymmetric discrete iron(II) monomeric structures in which two abpt chelating ligands stand in the equatorial plane and two terminal polynitrile ligands complete the distorted octahedral environment in trans

  式[Fe（abpt）2（tcm）2]（1），[Fe（abpt）2（tcnome）2]（2）和[Fe（abpt）2（tcnoet）2]的新铁（II）配合物（3）（abpt = 4-氨基-3,5-双（吡啶-2-基）-1,2,4-三唑，tcm（-）= [C（CN）3]（-）=三氰胺阴离子； tcnome（-）= [（NC）2CC（OCH 3）C（CN）2]（-）= 1,1,3,3-四氰基-2-甲氧基丙烯阴离子; tcnoet（-）= [（NC）2CC（合成了OC 2H 5）C（CN）2]（-）= 1,1,3,3-四氰基-2-乙氧基丙烯阴离子），并通过红外光谱，磁性能和可变温度单晶X-进行了表征射线衍射。1和2的晶体结构测定揭示了两种情况下的中心对称离散铁（II）单体结构，其中两个abpt螯合配体位于赤道平面，两个末端多腈配体在反式位置完成了扭曲的八面体环境。对于3 晶体学研究表明，两种多晶型物3-
• Synthesis, structure and luminescence properties of zinc and cadmium linear-chain compounds with anionic monoalkoxy-tetracyanopropenes bridged by 4,4′-bipyridines
  作者：Abderrazak Addala、Morgane Poupon、Sylvain Bernès、Güneş Süheyla Kürkçüoğlu、Xue Liu、Fouzia Lehchili、Monika Kučeráková、Michal Dušek、Fatima Setifi、Zouaoui Setifi、Jan Reedijk

  DOI：10.1016/j.poly.2019.05.028

  日期：2019.9

  Abstract The synthesis, characterization and 3D structure determination of Zinc and Cadmium compounds are reported, containing the non-chelating bidentate ligand 4,4′-bipyridine and the anions 1,1,3,3-tetracyano-2-propoxy-propenide (tcnopr) or 1,1,3,3-tetracyano-2-ethoxy-propenide (tcnoet). The structures consist of linear chains (1D) built from metal ions and 4,4′-bipyridine, where the octahedral

  摘要报道了含非螯合双齿配体4,4'-联吡啶和阴离子1,1,3,3-四氰基-2-丙氧基丙烯（tcnopr）的锌和镉化合物的合成，表征和3D结构测定）或1,1,3,3-四氰基-2-乙氧基丙烯（tcnoet）。该结构由金属离子和4,4'-联吡啶构成的线性链（1D）组成，其中金属周围的八面体配位由两个反式阴离子tcnoet（或tcnopr）和两个反式取向水分子完成。存在弱的链间相互作用，这是基于水配体之间的氢键（涉及氢）和两条相邻其他链的两个CN基团。金属-配体的距离看起来很平整。对于相同的阴离子，Zn和Cd化合物是同构的。在静态空气气氛中，在30–800°C的温度范围内研究了化合物的可能分解。热分析研究（TG，DTG，DTA）显示，当加热到60°C至170°C以上时，所有三种化合物的轴向水配体逐渐丢失。还记录了以粉末形式记录的发光特性，当在390 nm处照射时，这些对Cd化合物I表现出较强的性能，对于Cd化合物II则在300-400
• Tris(2,2′-bipyridine)iron(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate: chiral hydrogen-bonded frameworks interpenetrate in three dimensions
  作者：Zouaoui Setifi、Fatima Setifi、Habib Boughzala、Adel Beghidja、Christopher Glidewell

  DOI：10.1107/s2053229614008092

  日期：2014.5.1

  In the title compound, [Fe(C₁₀H₈N₂)₃](C₉H₅N₄O)₂·2H₂O, the chiral cations lie across twofold rotation axes in the space group C2/c. The anions and the water molecules are linked by two independent O—H...N hydrogen bonds to form C ₂ ²(8) chains, and these chains are linked by the cations via C—H...N and C—H...O hydrogen bonds to form two interpenetrating three-dimensional frameworks, each of which contains only one enantiomeric form of the chiral cation.

  在标题化合物[Fe(C10H8N2)3](C9H5N4O)2-2H2O 中，手性阳离子位于空间群 C2/c 的两倍旋转轴上。阴离子和水分子通过两个独立的 O-H...N 氢键相连，形成 C 2 2(8)链，阳离子通过 C-H...N 和 C-H...O 氢键将这些链连接起来，形成两个相互渗透的三维框架，每个框架只包含手性阳离子的一种对映体形式。
• Magnetic Bistability and Thermochromism in a Molecular Cu^II Chain
  作者：Fatima Setifi、Samia Benmansour、Mathieu Marchivie、Gaëlle Dupouy、Smail Triki、Jean Sala-Pala、Jean-Yves Salaün、Carlos J. Gómez-García、Sébastien Pillet、Claude Lecomte、Eliseo Ruiz

  DOI：10.1021/ic802292s

  日期：2009.2.16

  bistability and a thermochromic transition are observed in a new CuII molecular chain. Thermal structural studies reveal changes in the CuII coordination sphere, driven by a more pronounced Jahn−Teller effect at low temperature. These distortions provoke a gradual color change. The structural study at 10 K shows a dimerization of the molecular chain, in agreement with the abrupt magnetic transition observed

  在新的Cu II分子链中观察到了原始的磁性双稳态和热致变色转变。热结构研究显示，在低温下，由更明显的Jahn-Teller效应驱动，Cu II配位球发生了变化。这些变形会引起逐渐的颜色变化。在10 K下进行的结构研究表明，分子链的二聚化与在30 K下观察到的突然的磁性跃迁一致。