Materials chemistry communications. Application of the combined maximum entropy and likelihood method to the ab initio determination of an organic crystal structure from X-ray powder diffraction data

Abstract

The combined maximum entropy and likelihood method has been applied to the determination of a previously unknown organic crystal structure, toluene-p-sulfonhydrazide (p-CH₃C₆H₄SO₂NHNH₂), directly from X-ray powder diffraction data. The partial structure solution obtained using the maximum entropy technique was closer to the final refined structure than was the partial structure solution generated by conventional direct methods calculations. The structure is monoclinic, P2₁/n, a= 18.6021(6)Å, b= 5.6406(2)Å, c= 8.5356(3)Å, β= 106.22(2)°.