Acta Crystallographica Section E

Structure Reports Online

Volume 68, Part 12 (December 2012)


organic compounds



ff2086 scheme

Acta Cryst. (2012). E68, o3317    [ doi:10.1107/S1600536812045618 ]

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

J. Lee and Y. Kim

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).


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