Synthesis, crystal structure, and spectroscopic studies of organic–inorganic hybrid material: [C7H10NO]2BiBr5

• New hybrid compound, [C7H10NO]2BiBr5, was synthesized at room temperature.
• The atomic arrangement is built by one-dimensional [BiBr5]2n−n polyanionic zig-zag chains.
• The crystal packing is ensured by hydrogen bonds.
• This material was also investigated by IR and CP-MAS NMR spectroscopies.

A novel organic–inorganic hybrid compound, 2-methoxyanilinium pentabromobismuthate(III), [C7H10NO]2BiBr5, was synthesized and its structure determined by means of single crystal X-ray diffraction studies at room temperature. The molecule crystallizes in the orthorhombic C2221 space group with cell parameters a = 11.8870(4), b = 23.4775(8), c = 8.1232(3) Å, V = 2267.0(1) Å3 and four molecules in the unit cell. The structure of the title compound is built up from one-dimensional [BiBr5]2n−n polyanionic zig-zag chains composed of deformed BiBr6 octahedra share Br(2) apex and 2-methoxyanilinium cations. The assignment of the vibrational bands was based on comparison with vibrational mode frequencies of homologous compounds. Theoretical calculations were performed using density functional theory (DFT) for studying the vibrational spectrum of the investigated molecule in its ground state. The 13C CP-MAS NMR spectrum is in agreement with the X-ray structure.