3-carboxymethyl-6,9-dioxa-3,12-diazatetradecanedioic acid | 159875-08-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3-carboxymethyl-6,9-dioxa-3,12-diazatetradecanedioic acid
• 英文别名: H3Eg3a
• CAS: 159875-08-8
• 化学式: C₁₂H₂₂N₂O₈
• 分子量: 322.315
• InChiKey: RKPMQVBCBBRSCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.83
• 重原子数：
  22.0
• 可旋转键数：
  15.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  145.63
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  terbium(III, IV) oxide 、 3-carboxymethyl-6,9-dioxa-3,12-diazatetradecanedioic acid 、 水 在 aq. NH₃ 作用下， 以 水 为溶剂， 生成 [Tb(III)(3-carboxymethyl-6,9-dioxa-3,12-diazatetradecanedioic acid(-3H))(H2O)2]*4.5H2O
  参考文献：
  名称：

  Syntheses and structural determination of the nine-coordinate rare earth metal complexes: [TbIII(Eg3a)(H2O)2] · 4.5H2O and K[TbIII(Edta)(H2O)3] · 5H2O

  摘要：

  Two title complexes, [Tb-III(E-3a)(H2O)(2)] center dot 4.5H(2)O (I) (H(3)Eg3a = 3-carboxymethyl-6, 9-dioxa- 3,12-diazatetradecanedioic acid) and K[Tb-III(Edta)(H2O)(3)] center dot 5H(2)O (II) (H(4)Edta = ethylenediamine-N,N,N',N'-tetraacetic acid), were prepared and characterized by FT-IR, elemental analyses, TGA-DTA-DTG, and single-crystal X-ray diffraction technique. For 1, the Th3+ ion is nine-coordinated by an Eg3a ligand and two coordination water molecules, yielding a monocapped square-antiprismatic (MCSAP) conformation. Complex I crystallizes in the monoclinic system with P2(1)/c space group. The crystal data are as follows: a = 9.237(3), b = 10.018(3), c = 23.580(7) angstrom, 99.021(5)degrees, V = 2155.2(11) angstrom(3), Z = 4, rho = 1.822 Mg m(-3), mu = 3.353 mm(-1), F(000) = 1180,R-1 =0.0445 and wR(2) = 0.1034 for 4262 observed reflections with I >= 2 sigma(I). For II, the Tb3+, ion is nine-coordinated by an Edta ligand and three coordinate water molecules also yielding a MCSAP conformation. Complex II crystallizes in the orthorhombic system with Fdd2 space group. The crystal data are as follows: a = 19.373(5), b = 35.429(10), c = 12.114(3) A, V = 8315(4) angstrom(3), Z = 16, rho = 2.014 Mg m(-3), mu = 2.014 mm(-1), F(000) = 5024, R-1 = 0.0224 and wR(2) = 0.0557 for 3189 observed reflections with I >= 2 sigma(I). The potassium cations bridge the coordination spheres yielding many infinite long I-D zigzag-type chains. The molecular structure of I is more stable than that of II. According to thermal analyses, the collapsing temperatures of crystal structure are 314 degrees C for I and 348 degrees C for II, which indicates that the crystal structure of II is more stable.

  DOI：

  10.1134/s1070328408050072

文献信息

• Syntheses and structural determination of the nine-coordinate rare earth metal complexes: [TbIII(Eg3a)(H2O)2] · 4.5H2O and K[TbIII(Edta)(H2O)3] · 5H2O
  作者：X. F. Wang、J. Wang、J. Gao、Y. F. Wang、Zh. Q. Xing、R. Xu、G. R. Gao、X. D. Zhang

  DOI：10.1134/s1070328408050072

  日期：2008.5

  Two title complexes, [Tb-III(E-3a)(H2O)(2)] center dot 4.5H(2)O (I) (H(3)Eg3a = 3-carboxymethyl-6, 9-dioxa- 3,12-diazatetradecanedioic acid) and K[Tb-III(Edta)(H2O)(3)] center dot 5H(2)O (II) (H(4)Edta = ethylenediamine-N,N,N',N'-tetraacetic acid), were prepared and characterized by FT-IR, elemental analyses, TGA-DTA-DTG, and single-crystal X-ray diffraction technique. For 1, the Th3+ ion is nine-coordinated by an Eg3a ligand and two coordination water molecules, yielding a monocapped square-antiprismatic (MCSAP) conformation. Complex I crystallizes in the monoclinic system with P2(1)/c space group. The crystal data are as follows: a = 9.237(3), b = 10.018(3), c = 23.580(7) angstrom, 99.021(5)degrees, V = 2155.2(11) angstrom(3), Z = 4, rho = 1.822 Mg m(-3), mu = 3.353 mm(-1), F(000) = 1180,R-1 =0.0445 and wR(2) = 0.1034 for 4262 observed reflections with I >= 2 sigma(I). For II, the Tb3+, ion is nine-coordinated by an Edta ligand and three coordinate water molecules also yielding a MCSAP conformation. Complex II crystallizes in the orthorhombic system with Fdd2 space group. The crystal data are as follows: a = 19.373(5), b = 35.429(10), c = 12.114(3) A, V = 8315(4) angstrom(3), Z = 16, rho = 2.014 Mg m(-3), mu = 2.014 mm(-1), F(000) = 5024, R-1 = 0.0224 and wR(2) = 0.0557 for 3189 observed reflections with I >= 2 sigma(I). The potassium cations bridge the coordination spheres yielding many infinite long I-D zigzag-type chains. The molecular structure of I is more stable than that of II. According to thermal analyses, the collapsing temperatures of crystal structure are 314 degrees C for I and 348 degrees C for II, which indicates that the crystal structure of II is more stable.