{n-Bu4N+}2{iso-C4(CN)6(2-)} | 118376-69-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: {n-Bu4N+}2{iso-C4(CN)6(2-)}
• 英文别名: tetrabutyl-ammonium; 1,1,3,3-tetracyano-2-dicyanomethyl-prop-1=>3-eneide；Tetrabutyl-ammonium; 1,1,3,3-Tetracyan-2-dicyanmethyl-prop-1=>3-enid；(2,4,4-Tricyan-2-dicyanmethyl-buta-1,3-dienyliden)-amid
• CAS: 118376-69-5
• 化学式: C₁₀N₆*2C₁₆H₃₆N
• 分子量: 689.087
• InChiKey: ZLGWDRIEJFYTAU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.58
• 重原子数：
  33.0
• 可旋转键数：
  14.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  142.74
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  {n-Bu4N+}2{iso-C4(CN)6(2-)} 、 hexaazaoctadecahydrocoronenium bis(hexafluoroantimonate) 以 乙腈 为溶剂， 生成 hexaazaoctadecahydrocoronenium hexacyanoisobutadienediide
  参考文献：
  名称：

  六氮杂十八氢可罗烯 (HOC)。[HOC]n 的结构和物理特性 (n = 0, 1+, 2+, 3+, 4+)

  摘要：

  六氮杂十八氢可罗烯及其单阳离子、二阳离子、三阳离子和四阳离子 (HOC){sup n} (n = 0, 1+, 2+, 3+, 4+) 已制备并通过 X 射线衍射表征、EPR、磁化率以及电子和振动光谱。HOC, (HOC){sup {sm bullet}+} (BF{sub 4}){sup {minus}}, (HOC){sup {sm bullet}+}(TCNE){sup {sm bullet}{minus} } (TCNE = 四氰基乙烯), (HOC){sup {sm bullet}+} (F{sub 3}CSO{sub 3}){sup {minus}}, (HOC){sup 2+}((PF{sub 6}){sup {减}}){sub 2}, (HOC){sup 2+}((BF{sub 4}){sup {minus}}){sub 2}, (HOC){sup 2+ }((C(CN){sub

  DOI：

  10.1021/ja00157a058

文献信息

• Hexacyanobutadiene: molecular and electronic structures of [C4(CN)6]n (n = 0, 2-)
  作者：Joel S. Miller、Joseph C. Calabrese、David A. Dixon

  DOI：10.1021/j100161a035

  日期：1991.4

  Hexacyanobutadiene and its dianions have been studied by X-ray diffraction. The electronic and vibrational spectra of [C4(CN)6]n (n = 0, 2-) have been determined and compared with the results obtained from ab initio molecular orbital theory. Calculations are reported for n = 0 and for three isomers of the dianion. The crystal and molecular structure of hexacyanobutadiene has been determined by single-crystal X-ray analysis at -100-degrees-C. The pale yellow crystals belong to the orthorhombic Pbc2(1) (no. 29) space group [a = 10.138 (2) angstrom, b = 10.256 (2) angstrom, c = 19.862 (2) angstrom, V = 1025.4 angstrom3, Z = 4, R = 0.086, R(w) = 0.080]. The central C-C and pair of C = C bonds are 1.487 and 1.307 angstrom, respectively, whereas the C-CN and C = N bonds average 1.448 and 1.124 angstrom, respectively. The molecule is nonplanar with a 140.1-degrees torsion angle about the central C-C bond. The trans-[n-C4(CN)6]2- and [i-C4(CN)6]2- dianions were crystallized as the [Fe(C5Me5)2].+ salt (2:1). The former 2:1 charge-transfer complex crystallized in either the C2/m (no. 12) space group [a = 10.010 (5) angstrom, b = 14.677 (4) angstrom, c = 14.825 (7) angstrom, beta = 91.35 (3)degrees, V = 2191.4 angstrom3] or the monoclinic P2(1)/c (no. 14) space group [a = 10.056 (5) angstrom, b = 14.679 (4) angstrom, c = 14.826 (7) angstrom, beta = 91.54 (4), V = 2187.7 angstrom3, Z = 2, R = 0.072, R(W) = 0.068 at -100-degrees-C]. The dianion in the former is disordered but is ordered in the latter. The D5h cation is ordered and is essentially structurally equivalent to previously reported cations. The trans-[n-C4(CN)6]2- structure possesses C2h local symmetry with the central C = C and pair of C-C bond distances of 1.342 and 1.401 angstrom, respectively. The average C-CN and C = N bond distances are 1.459 and 1.128 angstrom, respectively. The unit cell is comprised of an independent [Fe(C5Me5)2].+ cation and a half-anion which form parallel ...D.+A2-D.+D.+A2-D.+... chains which have no unusual intra- or interchain contacts. The intrachain FeIII...FeIII separations are 7.18 and 10.63 angstrom, and the interchain FeIII...FeIII distances less than 10 angstrom are 8.43, 8.75, 9.68, and 9.72 angstrom. The latter 2:1 charge-transfer complex belongs to the hexagonal R3BAR (no. 148) space group [a = 14.589 (6) angstrom, c = 18.216 (16) angstrom, V = 3357 angstrom3, Z = 3, R = 0.045, R(W) = 0.050 at -40-degrees-C]. The cation is poorly resolved, and the planar dianion sits on a 3-fold axis and is disordered. The unit cell is comprised of parallel ...D.+A2-D.+D.+A2-D.+... chains which have no unusual intra- or interchain contacts. The intrachain FeIII...FeIII separations are 7.17 and 11.04 angstrom, and the interchain FeIII...FeIII distances less than 10 angstrom are 8.49 and 9.78 angstrom.
• Ward, Michael D.; Calabrese, Organometallics, 1989, vol. 8, # 3, p. 593 - 602
  作者：Ward, Michael D.、Calabrese

  DOI：——

  日期：——