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
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 |