Na3tcmel*3H2O | 58052-79-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环化合物
• 英文名称: Na3tcmel*3H2O
• 英文别名: sodium tricyanomelaminate trihydrate；N,N',N''-[1,3,5]triazine-2,4,6-triyl-tris-carbamonitrile; trisodium-salt；N,N',N''-[1,3,5]Triazin-2,4,6-triyl-tris-carbamonitril; Trinatrium-Salz
• CAS: 58052-79-2
• 化学式: C₆N₉*3H₂O*3Na
• 分子量: 321.141
• InChiKey: GLWNGODMOPHJMI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.49
• 重原子数：
  17.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  183.84
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  Na3tcmel*3H2O 生成 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Franklin, Journal of the American Chemical Society, 1922, vol. 44, p. 504

  摘要：

  DOI：
• 作为产物：
  描述：

  2,4,6-tris-cyanamino-{1,3,5}triazine, trisodium salt 在 H₂O 作用下， 以 水 为溶剂， 生成 Na3tcmel*3H2O
  参考文献：
  名称：

  Trimerization of NaC₂N₃ to Na₃C₆N₉ in the Solid:  Ab Initio Crystal Structure Determination of Two Polymorphs of NaC₂N₃ and of Na₃C₆N₉ from X-ray Powder Diffractometry

  摘要：

  Sodium dicyanamide NaC2N3 was found to undergo two phase transitions. According to thermal analysis and temperature-dependent X-ray powder diffractometry, the transition of alpha-NaC2N3 (1a) to beta-NaC2N3 (1b) occurs at 33 degrees C and is displacive. 1a crystallizes in the monoclinic system, space group P2(1)/n (no. 14), with a = 647.7(1), b = 1494.8(3), c = 357.25(7) pm, beta = 93.496(1)degrees, and Z = 4. The structure was solved from powder diffraction data (Cu K alpha(1), T = 22 degrees C) using direct methods and it was refined by the Rietveld method. The final agreement factors were wR(p) = 0.072, R-p = 0.053, and R-F = 0.074. 1b crystallizes in the orthorhombic system, space group Pbnm (no. 62), with a = 650.15(5), b = 1495.1(2), c = 360.50(3) pm, and Z = 4. The structure was refined by the Rietveld method using the atomic coordinates of la as starting values (Mo K alpha(1), T = 150 degrees C). The final agreement factors were wR(p) = 0.044, R-p = 0.034, R-F = 0.140. The crystal structures of both polymorphs contain sheets of Na+ and N(CN)(2)(-) ions which are in 1a nearly and in 1b exactly coplanar. Above 340 degrees C, 1b trimerizes in the solid to Na3C6N9 (2). 2 crystallizes in the monoclinic system, space group P2(1)/n (no. 14), with: a = 1104.82(1), b = 2338.06(3), c = 351.616(3) pm, beta = 97.9132(9)degrees, and Z = 4. The structure was solved from synchrotron powder diffraction data (lambda = 59.733 pm) using direct methods and it was refined by the Rietveld method. The final agreement factors were wR(p) = 0.080, R-p = 0.059, and R-F = 0.080. The compound contains Na+ and the planar tricyanomelaminate C6N93-. The phase transition from 1b to 2 is reconstructive. It occurs in the solid-state without involvement of other phases or intermediates. The crystal structures of 1b and 2 indicate that there is no preorientation of the N(CN)(2)(-) in the solid before their trimerization to C6N93-.

  DOI：

  10.1021/ic991044f

文献信息

• On the Formation and Decomposition of the Melonate Ion in Cyanate and Thiocyanate Melts and the Crystal Structure of Potassium Melonate, K ₃ [C ₆ N ₇ (NCN) ₃ ]
  作者：Andreas Sattler、Wolfgang Schnick

  DOI：10.1002/ejic.200900585

  日期：2009.11

  gain better insight into the formation and properties of alkali melonates while establishing new synthetic routes to these compounds. We were able to isolate crystals of anhydrous potassium melonate directly from a thiocyanate melt. The structure of this compound was solved by single-crystal X-ray-diffraction. The new reaction conditions involving cyanates on the one hand avoid the release of CS2 and

  通过硫氰酸钾熔体与聚合物甜瓜 [C6N7(NH)(NH2)]n 的反应合成甜瓜酸钾 K3[C6N7(NCN)3] 是一种既定的反应，尽管了解甚少。我们通过使用含有 Na+ 离子和/或氰酸根离子的盐熔体对原始方法进行了修改，以产生相应的 melonate 盐。然而，这些甜瓜酸盐不是最终的反应产物。我们已经确定它们在较高的温度和较长的反应时间下在氰酸盐熔体中分解形成三氰基三聚氰胺。这是从庚嗪到三嗪的第一个选择性分解反应。通过使用热分析来研究反应的进程，从而可以准确确定反应温度和重量损失。有了手头的数据，我们现在能够更好地了解碱金属蜜瓜酸盐的形成和性质，同时建立这些化合物的新合成路线。我们能够直接从硫氰酸盐熔体中分离出无水甜瓜酸钾晶体。该化合物的结构通过单晶 X 射线衍射解析。涉及氰酸盐的新反应条件一方面避免了 CS2 的释放，并且对大多数金属反应容器不再具有强腐蚀性，另一方面，这些试剂提供了新的、廉价且方便的获取
• Burdick, Journal of the American Chemical Society, 1925, vol. 47, p. 1488
  作者：Burdick

  DOI：——

  日期：——
• Madelung; Kern, Justus Liebigs Annalen der Chemie, 1922, vol. 427, p. 29
  作者：Madelung、Kern

  DOI：——

  日期：——
• trans-Tetraaquabis(N,N',N''-tricyanomelamine)cobalt(II) Hexahydrate
  作者：B. F. Abrahams、S. J. Egan、B. F. Hoskins、R. Robson

  DOI：10.1107/s0108270196006488

  日期：1996.10.15

  The crystal structure of trans-tetraaquabis[1,35-triazine-2,4,6-tricarbodiimidato(1-)-N]cobalt(II) hexahydrate, [Co(C6H2N9)(2)(H2O)(4)].6H(2)O, shows the cobalt(II) metal ion to be octahedrally coordinated by two trans doubly-protonated tricyanomelamine ligands and four water molecules. Hydrogen bonding between ligands yields a two-dimensional sheet structure.