| 41646-48-4

• CAS: 41646-48-4
• 化学式: F₄I*F₆Sb
• 分子量: 438.639
• InChiKey: RMLVIPVUDIPGIU-UHFFFAOYSA-H

计算性质

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

• 作为产物：
  描述：

  五氟化碘 、 五氟化锑 生成
  参考文献：
  名称：

  Kuz'min, A. I.; Shpanko, V. I.; Eviadadze, G. N., Russian Journal of Inorganic Chemistry, 1977, vol. 22, p. 1290 - 1292

  摘要：

  DOI：

文献信息

• Structures of the BrF₄⁺ and IF₄⁺ Cations
  作者：Ashwani Vij、Fook S. Tham、Vandana Vij、William W. Wilson、Karl O. Christe

  DOI：10.1021/ic025900q

  日期：2002.12.1

  The large discrepancies between the calculated and observed structures for BrF4+ and IF4+ (Christe, K. O.; Zhang, X.; Sheehy, J. A.; Bau, R. J Am. Chem. Soc. 2001, 123, 6338) prompted a redetermination of the crystal structures of BrF4+Sb2F11- (monoclinic, P2(1)/c, a = 5.2289(6) Angstrom, b = 14.510(2) Angstrom, c = 14.194(2) Angstrom, beta = 90.280(1)degrees, Z = 4) and IF4+SbF6- (orthorhombic, Ibca, a = 8.2702(9) Angstrom, b = 8.3115(g) Angstrom, c = 20.607(2) Angstrom, Z = 8). It is shown that for BrF4+, the large differences were mainly due to large errors in the original experimental data. For IF4+SbF6-, the geometry previously reported for IF4+ was reasonably close to that found in this study despite a very large R-factor of 0.15 and a refinement in an incorrect space group. The general agreement between the calculated and the redetermined geometries of BrF4+ and IF4+ is excellent, except for the preferential compression of one bond angle in each ion due to the influence of interionic fluorine bridges. In BrF4+, the fluorine bridges are equatorial and compress this angle. In IF4+, the nature of the fluorine bridges depends on the counterion, and either the axial (in IF4+SbF6-) or the equatorial (in IF4+Sb2F11-) bond angle is preferentially compressed, Therefore, the geometries of the free ions are best described by the theoretical calculations.