Structure determination of molecular materials from powder diffraction data

Harris, Kenneth D. M.

doi:10.1016/s1359-0286(02)00045-1

Cited by 6 publications

(1 citation statement)

References 60 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…They do not require the extraction of intensity data for individual reflections from the powder diffraction pattern, as needed in traditional approaches developed for single crystals. Position, orientation, and conformation of these fragments are then varied to generate “trial” crystal structures until optimum agreement between calculated and experimental powder diffraction patterns is achieved. − The steroid derivative compound in the present work is a typical example of a complex molecular organic crystal, whose structure can be solved independently by powder and single-crystal methods. We show that the ab initio crystal method and the Monte Carlo rigid-body powder method both converge toward a reliable solution.…”

Section: Introductionmentioning

confidence: 99%

Molecular Structure of a D-homoandrostanyl Steroid Derivative: Single Crystal and Powder Diffraction Analyses

Martinetto¹,

Térech²,

A³

et al. 2006

J. Phys. Chem. B

View full text Add to dashboard Cite

The knowledge of the structure of a molecular crystal is frequently a prerequisite for the understanding of its solid state properties. Even though single-crystal diffractometry is the method of choice when it comes to crystal structure determination, methods using powder diffraction data become more and more competitive. There has been much recent interest in the development of a new generation of "direct-space" approaches that are particularly suited for molecular crystals. The crystallographic structure of a steroid derivative molecule (17,17-di-n-propyl-17a-aza-D-homo-5alpha-androstan-3beta-ol) was obtained in two independent ways: from a single crystal by laboratory X-rays and from a polycrystalline powder by high-resolution synchrotron powder diffraction. The molecule crystallizes in the orthorhombic space group P2(1)2(1)2(1) (a = 6.5346, b = 17.6006 and c = 19.6978 A). Hydrogen bonds form infinite chains of molecules parallel to the c axis.

show abstract

Section: Introductionmentioning

confidence: 99%