Crystal Structures of Two Triazoles

Abstract

I. 3,5-diphenyl triazole, C₁₄H₁₁N₃, Mr = 221.26, monoclinic, Cc, a = 26.982(6) Å, b = 5.6806(14) Å, c = 7.439(2) Å, β = 105.54(2)°, V = 1098.6(5) ų, Z = 4, D_m = 1.312gm·cm⁻³, D_c = 1.338gm·cm⁻³, μ = 0.083cm⁻¹, F₀₀₀ = 464, (MoKα) = 0.71069 Å, final R1 and wR2 are 0.0335 and 0.0985 respectively. Hydrogen bonds of the type CH···N are observed in the crystal structure of the compound. The molecules are packed in layers when viewed along b and c, whereas down a it shows a herringbone type of arrangement.

II. 4-phenylimidazole, C₉H₈N₂, Mr = 144.18, monoclinic, Pa, a = 7.0291(13) Å, b = 12.5142(8) Å, c = 9.4476(12) Å, β = 100.639(12)°, V = 816.76(18) ų, Z = 4, D_m = 1.161 gm·cm⁻³, D_c = 1.172gm·cm⁻³, μ= 0.072cm⁻¹, F₀₀₀ = 304, (MoKα) = 0.71069 Å, final R1 and wR2 are 0.0548 and 0.1526 respectively. Hydrogen bonds of the type CH···N and NH···N are observed in this structure. The hydrogen bonded molecules are stacked in layers when viewed along b.

Key Words:

• Crystal structure
• Nitrenium ion
• Triazole