Fe2(CO)6(μ-C6H4-4-OH)2 * C6H6 | 168069-10-1

• 英文名称: Fe2(CO)6(μ-C6H4-4-OH)2 * C6H6
• CAS: 168069-10-1
• 化学式: C₆H₆*C₁₈H₁₀Fe₂O₈S₂
• 分子量: 608.212
• InChiKey: HMZQFYJKEGMNLE-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  Fe2(CO)6(μ-C6H4-4-OH)2 * C6H6 、 4-羟基苯硫酚 以 甲苯 为溶剂， 生成 Fe2(CO)6(μ-C6H4-4-OH)2 * 2HSC6H4OH
  参考文献：
  名称：

  Synthesis of Amphiphilic Metal Organics Using p-Monothiohydroquinolate, an Ambidentate Ligand That Bears a Hard and a Soft Donor. One- and Two-Dimensional Solid-State Structures of Fe2(CO)6(.mu.-SC6H4-4-OH)2.cntdot.nSolv (Solv = C6H6, n = 1; Solv = HSC6H4-4-OH, n = 2)

  摘要：

  Triiron dodecacarbonyl reacts with the potential ambidentate ligand 4-hydroxythiophneol (p-monothiohydroquinone) to give Fe-2(CO)(6)(mu-SC6H4-OH)(2) (1). A preference for binding the soft sulfur donor atom of 4-hydroxythiophenol rather than the hard oxygen donor atom is found when a soft metal and pi-acid ancillary ligands are employed; the amphoteric hydroxy groups of 1 are free to form intermolecular hydrogen bonds. When recrystallized from benzene, 1 yields the benzene solvate Fe-2(CO)(6)(mu-SC6H4-OH)(2) . C6H6, 1 . C6H6. Derivative 1 . C6H6 crystallizes in the triclinic space group P ($) over bar 1 with Z = 2, a = 10.305(5) Angstrom, b = 11.898(6) Angstrom, c = 12.037(6) Angstrom, alpha = 102.85(4)degrees, beta = 95.47(4)degrees, gamma = 112.06(4)degrees, R = 0.039, and R(w) = 0.050 at 20 degrees C. The structure of 1 . C6H6 in the solid-state consists of one-dimensional chains of hydrogen-bonded 1. The hydrophilic groups of adjacent chains face one another; thus the pairs of chains are insulated in one direction by the hydrophobic benzene solvate and in the other by the hydrophobic Fe-2(CO)(6)(S)(2) moieties. In the presence of excess ligand, 1 forms the ligand solvate Fe-2(CO)(6)(mu-SC6H4-4-OH)(2) . 2HSC(6)H(4)-OH, 1 . 2HSC(6)H(4)-4-OH. Derivative 1 . 2HSC(6)H(4)-4-OH crystallizes in the orthorhombic space group P2(1)2(1)2(1), with Z = 4, a = 8.967(4) Angstrom, b = 12.218(5) Angstrom, c = 31.708(8) Angstrom, R = 0.065, and R(w) = 0.074 at 20 degrees C. The crystal structure of 1 . 2HSC(6)H(4)-4-OH consists of chiral two-dimensional nets of annelated 40-membered rings. The nets of 1 . 2HSC(6)H(4)-4-OH may be formulated as chains of 1 that are bridged by hydrophilic 4-hydroxythiophenol. The two Fe2S2 moieties within a given ring are connected by two chains of unequal length, one consisting of 13 covalent bonds and three hydrogen bonds, and the other consisting of 15 covalent bonds and five hydrogen bonds. Furthermore, the two-dimensional nets of 1 . 2HSC(6)H(4)-4-OH are not planar; instead, they are folded and stacked to give corrugated layers. Folding the two-dimensional net of 1 . 2HSC(6)H(4)-4-OH creates a lamellar superstructure that orients the amphoteric hydroxy groups of 1 within the bilayers (cf. 1 . C6H6). Thus, the hydrophilic/hydrophobic properties of the molecule of cocrystallization Solv of the 1 . nSolv compounds apparently influence the dimensionality of their respective solid-state structures.

  DOI：

  10.1021/ic00126a010
• 作为产物：
  描述：

  十二羰基三铁 、 4,4’-二羟基二苯二硫醚 以 not given 为溶剂， 生成 Fe2(CO)6(μ-C6H4-4-OH)2 * C6H6
  参考文献：
  名称：

  Synthesis of Amphiphilic Metal Organics Using p-Monothiohydroquinolate, an Ambidentate Ligand That Bears a Hard and a Soft Donor. One- and Two-Dimensional Solid-State Structures of Fe2(CO)6(.mu.-SC6H4-4-OH)2.cntdot.nSolv (Solv = C6H6, n = 1; Solv = HSC6H4-4-OH, n = 2)

  摘要：

  Triiron dodecacarbonyl reacts with the potential ambidentate ligand 4-hydroxythiophneol (p-monothiohydroquinone) to give Fe-2(CO)(6)(mu-SC6H4-OH)(2) (1). A preference for binding the soft sulfur donor atom of 4-hydroxythiophenol rather than the hard oxygen donor atom is found when a soft metal and pi-acid ancillary ligands are employed; the amphoteric hydroxy groups of 1 are free to form intermolecular hydrogen bonds. When recrystallized from benzene, 1 yields the benzene solvate Fe-2(CO)(6)(mu-SC6H4-OH)(2) . C6H6, 1 . C6H6. Derivative 1 . C6H6 crystallizes in the triclinic space group P ($) over bar 1 with Z = 2, a = 10.305(5) Angstrom, b = 11.898(6) Angstrom, c = 12.037(6) Angstrom, alpha = 102.85(4)degrees, beta = 95.47(4)degrees, gamma = 112.06(4)degrees, R = 0.039, and R(w) = 0.050 at 20 degrees C. The structure of 1 . C6H6 in the solid-state consists of one-dimensional chains of hydrogen-bonded 1. The hydrophilic groups of adjacent chains face one another; thus the pairs of chains are insulated in one direction by the hydrophobic benzene solvate and in the other by the hydrophobic Fe-2(CO)(6)(S)(2) moieties. In the presence of excess ligand, 1 forms the ligand solvate Fe-2(CO)(6)(mu-SC6H4-4-OH)(2) . 2HSC(6)H(4)-OH, 1 . 2HSC(6)H(4)-4-OH. Derivative 1 . 2HSC(6)H(4)-4-OH crystallizes in the orthorhombic space group P2(1)2(1)2(1), with Z = 4, a = 8.967(4) Angstrom, b = 12.218(5) Angstrom, c = 31.708(8) Angstrom, R = 0.065, and R(w) = 0.074 at 20 degrees C. The crystal structure of 1 . 2HSC(6)H(4)-4-OH consists of chiral two-dimensional nets of annelated 40-membered rings. The nets of 1 . 2HSC(6)H(4)-4-OH may be formulated as chains of 1 that are bridged by hydrophilic 4-hydroxythiophenol. The two Fe2S2 moieties within a given ring are connected by two chains of unequal length, one consisting of 13 covalent bonds and three hydrogen bonds, and the other consisting of 15 covalent bonds and five hydrogen bonds. Furthermore, the two-dimensional nets of 1 . 2HSC(6)H(4)-4-OH are not planar; instead, they are folded and stacked to give corrugated layers. Folding the two-dimensional net of 1 . 2HSC(6)H(4)-4-OH creates a lamellar superstructure that orients the amphoteric hydroxy groups of 1 within the bilayers (cf. 1 . C6H6). Thus, the hydrophilic/hydrophobic properties of the molecule of cocrystallization Solv of the 1 . nSolv compounds apparently influence the dimensionality of their respective solid-state structures.

  DOI：

  10.1021/ic00126a010