aquadi(o-sulfobenzimidato-N)bis(4-propylpyridine)copper(II) | 512166-49-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: aquadi(o-sulfobenzimidato-N)bis(4-propylpyridine)copper(II)
• CAS: 512166-49-3
• 化学式: C₃₀H₃₂CuN₄O₇S₂
• 分子量: 688.285
• InChiKey: NMUHIFRBEGQTPO-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 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：

  aquadi(o-sulfobenzimidato-N)bis(4-propylpyridine)copper(II) 、 重水 以 neat (no solvent) 为溶剂， 生成 ((H,D)2O)di(o-sulfobenzimidato-N)bis(4-propylpyirdine)copper(II)
  参考文献：
  名称：

  摘要：

  Four different coordination patterns were observed following the partial or complete thermodynamically-controlled ligand substitution of the hydrated tetraaquabis(o-sulfobenzimidato-N)copper(II) complex with heterocyclic bases as examined by X-ray diffraction. The N-heterocycle directs the o-sulfobenzimidate (saccharinate) anion into the immediate coordination polyhedron of the metal by any of the imido, carbonyl or sulfonyl functionalities, or as a lattice counter-ion in the crystal lattice. Aqua(o-sulfobenzimidato-O)tetrakis(4-methylpyridine)copper(II) o-sulfobenzimidate hemihydrate (1) crystallizes in the monoclinic space group P2(1)/n [a = 14.7858(2), b = 16.9090(1), c = 26.2350(2)Angstrom; beta = 92.861(1)degrees], aquadi(o-sulfobenzimidato-N)bis(4-propylpyridine)copper(II) (2) in the tetragonal space group P4(2)/n [a = 15.4127(l), c = 13.4604(1) Angstrom], diaquatetrakis(3-(2-propenyl)imidazole)copper(II) di-o-sulfobenzimidate (3b) in the monoclinic space group P2(1)/c [a = 9.3959(5), b = 28.029(2), c = 8.8763(3) Angstrom; beta = 111.175(1)degrees] and di(o-sulfobenzimidato)tetra(isoquinoline)copper(II) (4b) in the orthorhombic space group Pna2(1) [a = 23.2132(6), b = 11.5760(2), c = 17.6297(4) Angstrom]. The copper atom in 1 is six-coordinate in a distorted trans-N4O2Cu octahedron with elongated copper-oxygen bonds [Cu-O-water = 2.462(3), Cu-O-sulfonyl = 2.567(3) Angstrom]. This adduct represents the first example of a combined O-sulfonyl/ionic coordination of the o-sulfobenzimidate ion in the same crystal. The copper atom in 2 is five-coordinate in the form of a N4OCu square pyramid [Cu-O-water = 2.238(5) Angstrom]. In 3, the o-sulfobenzimidate anions are linked to the copper atom through the coordinated water molecule forming a distorted octahedral N4O2Cu environment. In 4, the copper atom is nearly octahedrally coordinated by four nitrogen atoms and a pair of o-sulfobenzimidate carbonyl oxygen atoms. The structural details of the o-sulfobenzimidate coordination pattern correspond well with the 298 and 77 K FT IR spectra of the adducts. The structures of two other solid adducts, tris(3-(2-propenyl)imidazole)copper(II) di-o-sulfobenzimidate trihydrate (3a) and diaquabis(o-sulfobenzimidato-N)bis(isoquinoline)copper(II) (4a) have been predicted by their spectral features. Alteration of the o-sulfobenzimidate coordination mode upon changing the heterocycle ligand shows that this moiety is as a convenient polyfunctional structural tool for the construction of functional solids.

  DOI：

  10.1002/1521-3749(200213)628:13<2930::aid-zaac2930>3.0.co;2-k
• 作为产物：
  描述：

  [Cu(sac)₂(H₂O)₄]*2H₂O 、 4-正丙基吡啶 以 甲醇 、 水 为溶剂， 生成 aquadi(o-sulfobenzimidato-N)bis(4-propylpyridine)copper(II)
  参考文献：
  名称：

  摘要：

  Four different coordination patterns were observed following the partial or complete thermodynamically-controlled ligand substitution of the hydrated tetraaquabis(o-sulfobenzimidato-N)copper(II) complex with heterocyclic bases as examined by X-ray diffraction. The N-heterocycle directs the o-sulfobenzimidate (saccharinate) anion into the immediate coordination polyhedron of the metal by any of the imido, carbonyl or sulfonyl functionalities, or as a lattice counter-ion in the crystal lattice. Aqua(o-sulfobenzimidato-O)tetrakis(4-methylpyridine)copper(II) o-sulfobenzimidate hemihydrate (1) crystallizes in the monoclinic space group P2(1)/n [a = 14.7858(2), b = 16.9090(1), c = 26.2350(2)Angstrom; beta = 92.861(1)degrees], aquadi(o-sulfobenzimidato-N)bis(4-propylpyridine)copper(II) (2) in the tetragonal space group P4(2)/n [a = 15.4127(l), c = 13.4604(1) Angstrom], diaquatetrakis(3-(2-propenyl)imidazole)copper(II) di-o-sulfobenzimidate (3b) in the monoclinic space group P2(1)/c [a = 9.3959(5), b = 28.029(2), c = 8.8763(3) Angstrom; beta = 111.175(1)degrees] and di(o-sulfobenzimidato)tetra(isoquinoline)copper(II) (4b) in the orthorhombic space group Pna2(1) [a = 23.2132(6), b = 11.5760(2), c = 17.6297(4) Angstrom]. The copper atom in 1 is six-coordinate in a distorted trans-N4O2Cu octahedron with elongated copper-oxygen bonds [Cu-O-water = 2.462(3), Cu-O-sulfonyl = 2.567(3) Angstrom]. This adduct represents the first example of a combined O-sulfonyl/ionic coordination of the o-sulfobenzimidate ion in the same crystal. The copper atom in 2 is five-coordinate in the form of a N4OCu square pyramid [Cu-O-water = 2.238(5) Angstrom]. In 3, the o-sulfobenzimidate anions are linked to the copper atom through the coordinated water molecule forming a distorted octahedral N4O2Cu environment. In 4, the copper atom is nearly octahedrally coordinated by four nitrogen atoms and a pair of o-sulfobenzimidate carbonyl oxygen atoms. The structural details of the o-sulfobenzimidate coordination pattern correspond well with the 298 and 77 K FT IR spectra of the adducts. The structures of two other solid adducts, tris(3-(2-propenyl)imidazole)copper(II) di-o-sulfobenzimidate trihydrate (3a) and diaquabis(o-sulfobenzimidato-N)bis(isoquinoline)copper(II) (4a) have been predicted by their spectral features. Alteration of the o-sulfobenzimidate coordination mode upon changing the heterocycle ligand shows that this moiety is as a convenient polyfunctional structural tool for the construction of functional solids.

  DOI：

  10.1002/1521-3749(200213)628:13<2930::aid-zaac2930>3.0.co;2-k