2,8,9-Tris(2-methylpropyl)-2,5,8,9-tetraaza-1λ5-phosphatricyclo[3.3.3.01,5]undecan-5-ium chloride dihydrate

Junseong Lee,Youngjo Kim

doi:10.1107/s1600536812045618

Abstract

The asymmetric unit of the title hydrated salt, C18H40N4P+·Cl−·2H2O, consists of two ionic molecules and four water molecules. The molecular geometry around the pentacoordinate P atom is trigonal–bipyramidal, with a H atom and an apical N atom in axial positions and three N atoms with isobutyl substituents in equatorial positions. The Cl− ions and water molecules are connected via O—H⋯Cl hydrogen bonds, forming chains along [100]. The ethylene bridging groups are disordered with refined site-occupancy ratios of 0.578 (9):0.422 (9).

Highlights

The asymmetric unit of the title hydrated salt, C18H40N4P+ÁClÀÁ2H2O, consists of two ionic molecules and four water molecules
The ClÀ ions and water molecules are connected via O—HÁ Á ÁCl hydrogen bonds, forming chains along [100]
The ethylene bridging groups are disordered with refined site-occupancy ratios of 0.578 (9):0.422 (9)

Summary

Junseong Leea and Youngjo Kimb*

Key indicators: single-crystal X-ray study; T = 296 K; mean (C–C) = 0.006 A; disorder in main residue; R factor = 0.068; wR factor = 0.212; data-to-parameter ratio = 17.4. The asymmetric unit of the title hydrated salt, C18H40N4P+ÁClÀÁ2H2O, consists of two ionic molecules and four water molecules. The ClÀ ions and water molecules are connected via O—HÁ Á ÁCl hydrogen bonds, forming chains along [100]. The ethylene bridging groups are disordered with refined site-occupancy ratios of 0.578 (9):0.422 (9). Related literature For background to the applications of related compounds, see: Raders & Verkade (2010); Tang et al (1993); Verkade & Kisang (2003); Zhou et al (2011). See: Kingston & Verkade (2005); Kisanga & Verkade (2001); Liu et al (1999, 2000); Mohan et al (1996); Thirupathi et al (2003); Wroblewski et al (1995)

Bruker APEXII CCD diffractometer

DÁ Á ÁA

Junseong Lee and Youngjo Kim

Special details