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Table 1 Crystal data and structure refinement for podand 2

From: Synthesis and spectroscopic properties of new bis-tetrazoles

Compound 2
Empirical formula C18H18N8O3
Formula weight 394.40
Temperature 297(2) K
Wavelength 0.71073 Å
Crystal system, space group Monoclinic, P21/c
Unit cell dimensions a = 15.0902(17) Å, α = 90º
b = 16.7301(18) Å, β = 99.260(10)º
c = 7.7390(8) Å, γ = 90º
Volume 1928.3(4) Å3
Z, calculated density 4, 1.359 Mg/m3
Absorption coefficient 0.098 mm−1
F(000) 824
Crystal size 0.06 × 0.08 × 0.54 mm
θ range for data collection 2.74–26.00º
Limiting indices −18 ≤ h ≤ 18, −13 ≤ k ≤ 20, −5 ≤ l ≤ 9
Reflections collected/unique 7,039/3,796 [R int = 0.0322]
Completeness to θ = 26.00 99.9 %
Refinement method Full-matrix least squares on F 2
Data/restraints/parameters 3,796/0/262
Goodness-of-fit on F 2 0.844
Final R indices [I > 2σ(I)] R 1 = 0.0380, wR2 = 0.0652
R indices (all data) R 1 = 0.1206, wR2 = 0.0786
Largest difference peak and hole 0.115 and −0.111 e A−3