potassium chloro-(ethylenediaminetriacetato acetic acid) iron(III) monohydrate | 479671-85-7

• 英文名称: potassium chloro-(ethylenediaminetriacetato acetic acid) iron(III) monohydrate
• 英文别名: K[Fe(Hedta)(Cl)]*H2O
• CAS: 479671-85-7；479673-17-1
• 化学式: C₁₀H₁₃ClFeN₂O₈*H₂O*K
• 分子量: 437.635
• InChiKey: SSZZOVGNYVZJLV-UHFFFAOYSA-J

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

• 作为产物：
  描述：

  iron(III) chloride hexahydrate 、 乙二胺四乙酸 在 KHCO₃ 作用下， 以 not given 为溶剂， 以80%的产率得到potassium chloro-(ethylenediaminetriacetato acetic acid) iron(III) monohydrate
  参考文献：
  名称：

  Structures of the spontaneously resolved six-coordinate potassium chloro-(ethylenediaminetriacetato acetic acid) iron(III) monohydrate and the seven-coordinate potassium (ethylenediaminetetracetato) iron(III) sesquihydrate

  摘要：

  The molecular structure of K[Fe(Hedta)(Cl)].H2O (1, edta=ethylenediaminetetraacetate) has been determined: Triclinic, P (1) over bar (No. 1), Z=1, a=6.735(1), b=7.245(1), c=8.815(2) Angstrom, alpha=72.87(2), beta=85.00(2), gamma=76.30(2)degrees, V=399.3(2) Angstrom(3), R-1=0.0355, wR(2)=0.0968. Compound 1 is the third spontaneously resolved edta-complex containing an uncoordinated, protonated acetate arm. The Deltalambda(E) enantiomorph has been refined during the structure determination. The reasons for this exceptional behavior are discussed in the framework of related transition metal complex structures with monoprotonated edta as a ligand. Important forces behind the formation of optically pure crystals are: the strong Fe-Cl bond and the presence of potassium as a counter ion. Trials to prepare the six-coordinate derivative of 1 by simple deprotonation of the detached acetate arm did not result in the formation of K-2[Fe(edta)(Cl)] but the seven-coordinate salt K[Fe(edta)(H2O)].1.5H(2)O (2) was obtained with the following crystallographic parameters: Monoclinic P2/c (No. 13), Z=4, a=15.287(4), b=7.697(2), c=14.380(3) Angstrom, beta=104.98(2)degrees V=1634.5(7) Angstrom(3), R-1=0.0338, wR(2)=0.0821. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)01107-6