monoaquabis(pyridine)bis(saccharinato)copper(II) | 157532-68-8

• 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: monoaquabis(pyridine)bis(saccharinato)copper(II)
• 英文别名: copper;1,1-dioxo-1,2-benzothiazol-2-id-3-one;pyridine;hydrate
• CAS: 157532-68-8；73426-91-2
• 化学式: C₂₄H₂₀CuN₄O₇S₂
• 分子量: 604.123
• InChiKey: WWXGGOXNBHLGCV-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  3.14
• 重原子数：
  38
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  148
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  吡啶 、 tetraaquadi(o-sulfobenzimidato)copper(II) dihydrate 以 水 、 重水 为溶剂， 生成 monoaquabis(pyridine)bis(saccharinato)copper(II)
  参考文献：
  名称：

  Structural study of monoaquabis(pyridine)bis(saccharinato)copper(II), [Cu(H2O)(py)2(sac)2]

  摘要：

  The structure of monoaquabis(pyridine)bis(saccharinato)copper(II), [Cu(H2O)(py)(2)(sac)(2)], has been investigated by X-ray diffraction and infrared spectroscopy. The complex crystallizes in the orthorhombic space group I ba2 with the following unit cell parameters: a = 9.4874(7), b = 21.545(1), c = 13.164(1) Angstrom, V= 2690.8(4) Angstrom(3), D-c = 1.491 g cm(-3), Z = 4, R = 0.025, wR = 0.036. The structure consists of individual [Cu(H2O)(py)(2)(sac)(2)] molecules. The copper atom is bonded to two pyridine and two saccharinato nitrogen atoms as well as to the water oxygen atom forming a distorted square pyramid. The copper atom lying on a twofold rotation axis is 0.2209(7) Angstrom above the basis square plane formed by the four nitrogen atoms. The bond distances in the coordination polyhedron are: Cu-N11 2.032(2) Angstrom, Cu-N21 2.040(2) Angstrom, Cu-OW1 2.177(2) Angstrom. The N-Cu-N angles amount 88.67(8) and 89.97(8)degrees as well as 167.36(9) and 167.69(8)degrees while the values of the OW1-Cu-N angles are 96.16(6) and 96.32(6)degrees. The FT infrared spectral features in the region of the OH, OD, CO and SO2 stretching vibrations are discussed and correlated with the data obtained by X-ray diffraction.

  DOI：

  10.1016/s0992-4361(98)80004-0