The crystal structure of CBrF₃ by high-resolution powder neutron diffraction

Abstract

The crystal structure of solid bromotrifluoromethane, CBrF₃, has been solved ab initio using direct methods and refined from high-resolution powder neutron diffraction data collected at 1·5 K. The structure is monoclinic, space group P2₁/a, Z = 4 with a = 8·1460(2) Å, b = 5·8533(1) Å, c = 7·9616(2) Å and β = 111·722(2)°. Final R factors for 404 reflections in the range 10·00–155·45° 2θ are R _wp = 12·4%, R _exp = 3·6% and R _I = 6·6%. The structure is composed of layers of packed molecules lying parallel with the ab-plane.