Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 1. An Interactive Web-Accessible Teaching Subset of the Cambridge Structural Database

• Gary M. Battle ^[2] ; Frank H. Allen ^[2] ; Gregory M. Ferrence ^[1]
  1. [1] Illinois State University

     Illinois State University

     Township of Normal, Estados Unidos

     
  2. [2] Cambridge Crystallographic Data Centre, United Kingdom
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 87, Nº 8 (August), 2010, págs. 809-812
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • Knowledge of the three-dimensional (3D) nature of chemical compounds is fundamental to the education of every chemist. In this context, the use of experimentally measured 3D structure, as opposed to idealized computationally generated models, is of great pedagogical value. Five hundred structures that have important applications in chemistry and chemical education were carefully selected from the Cambridge Structural Database (CSD) of over half a million small organic and metal−organic crystal structures determined experimentally by X-ray diffraction. The 500-structure teaching subset is available to educators and students via a simple Web interface, with embedded 3D visualization, at no cost. This unique teaching resource provides not only the 3D structure of compounds but also additional chemical information (compound name, molecular formula, etc.) and full publication details with links to the primary literature. In this article, we summarize the composition of the teaching subset and describe how it can be accessed online. We also describe how the Mercury visualizer can be downloaded for local visualization and manipulation of structures in the teaching subset or to obtain other crystal structure information.