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Table 1 Crystal data and structure refinement for 1-ethyl-1,3,6,8-tetraaza-tricyclo[4.3.1.13,8]undecan-1-ium iodide 3b

From: Synthesis and structural studies of a new class of quaternary ammonium salts, which are derivatives of cage adamanzane type aminal 1, 3, 6, 8-tetraazatricyclo[4.3.1.13,8]undecane (TATU)

Empirical formula C9H19N4.I
Formula weigth 310.18
Temperature 120 K
Wavelenght 0.71070 Å
Crystal system, space group Trigonal, R3
Unit cell dimensions a = 12.8935 (3) Å
b = 12.8935(3) Å
c = 18.4328 (4) Å
α = 90°
β = 90°
γ = 120°
Volume 2653.77 (10) Å3
Z, Calculated density 9, 1.746 g/cm
Absorption coefficient 2.687 mm-1
F (0 0 0) 1386
Crystal size 0.42 × 0.34 × 0.25 mm
θ range for data collection 3.1 -26.3
Max/min. indices h, k, l -16/16, -16/16, -22/22
Reflections collected/unique 9196/2386[R(int) = 0.014]
θMax (°)/Completeness (%) 26.31/199.17
Refinement method Full-matrix least-squares on F2
Data/restrains/parameters 2386/0/127
Goodness-of-fit on F2 1.02
Final R indices[I > 3σI] R1 = 0.0106, wR2 = 0.0317
R indices (all data) R1 = 1.06, wR2 = 3.17
Largest diff. peak and hole 0.19 and -0.13 e Å-3