Crystal structure of the cocrystal of 4,6-dinitro-1 H -benzo d 1,2,3triazol-3-ium-1-olate–4,6-dinitro-1 H -benzo d 1,2,3triazol-1-ol–urea (1/1/2)

Key Points

• To determine the crystal structure of a specific cocrystal involving urea and triazole derivatives.
• X-ray crystallography was used to analyze the cocrystal structure.
• The cocrystal consists of triazole compounds and urea in a 1/1/2 ratio.
• Orthorhombic symmetry was identified, with space group Pbca.
• The unit cell dimensions were a = 9.912 Å, b = 20.075 Å, c = 22.533 Å.
• The volume of the unit cell was calculated to be 4484 ų.
• The Rgt(F) and wRref(F2) values indicated good crystallographic accuracy.