1-Cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate monohydrate

In the title compound, C8H14N3 +·BF4 −·H2O, the cation, anion and water molecule all lie on mirror planes. The BF4 − anion is disordered over two orientations with occupancies refined to 0.57 (2) and 0.43 (2). The water molecule is linked to the cation via an O—H⋯N hydrogen bond. Weak intermolecular O—H⋯F, C—H⋯O and C—H⋯F hydrogen bonds consolidate the crystal packing.

In the title compound, C 8 H 14 N 3 + ÁBF 4 À ÁH 2 O, the cation, anion and water molecule all lie on mirror planes. The BF 4 À anion is disordered over two orientations with occupancies refined to 0.57 (2) and 0.43 (2). The water molecule is linked to the cation via an O-HÁ Á ÁN hydrogen bond. Weak intermolecular O-HÁ Á ÁF, C-HÁ Á ÁO and C-HÁ Á ÁF hydrogen bonds consolidate the crystal packing.
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: CV2716).  (Basaviah et al., 2003), which can even go through substitution with relatively unreactive electrophiles such as dichloromethane (Almarzoqi et al., 1986). We report here the crystal structure of the title compound, [C 8 H 14  The stucture of the title compound, (I), is shown in Fig. 1. All bond lengths and angles in (I) are normal and comparable with those observed in the related compound (Batsanov et al., 2005). In the crystal struture of the title compound, all moieties are situated on mirror planes and the F atoms of the BF 4 anion are disordered. Lattice water molecule is paired with the cation by O-H···N hydrogen bond (Table 1). The crystal packing is stabilized by weak intermolecular hydrogen bonds of C-H···O, C-H···F and O-H···F (Table 1).

Special details
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.
Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > σ(F 2 ) is used only for calculating Rfactors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 )
x y z U iso */U eq Occ. (