Structure and absolute configuration of [1-(N,N-dimethylammonium)ethyl]ferrocene tartrate dihydrate

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Abstract
Crystals of [1-(N,N-dimethylammonium)ethyl]ferrocene tartrate dihydrate are triclinic, space group P1, a = 7.235(1), b = 11.372(2), c = 12.724(3) Å, α = 90.78(1), β = 102.75(1), γ = 91.76(2)°, V = 1020.3 Å3 at 20 ± 2 °C with Z = 2. The structure was solved by direct methods. The correct enantiomer was chosen based on full-matrix least-square refinements of each enantiomer. For the correct enantiomer, R = 0.031, Rw = 0.035 for 11052 reflections with I ≥ 2σ(I). Although the two crystallographically independent units of the complex in the structure are chemically equivalent, they are structurally different. The absolute configuration of the amino-substituted carbon atom is (S), and that of the tartrate anion is (R,R). The mean ferrocenyl Fe—C bond lengths are 2.037(2) Å and 2.027(3) Å for each molecule, respectively. The NMe2 group is located outside the planes of the cyclopentadienyl rings. The tartrate ions are connected through water molecules by hydrogen bonds.

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