Inorganic Structure Database

Crystal Structure Data for Common Ions, Molecules, and Complexes

Including Metalloproteins and their Metal Sites

Developed and Compiled by Scot Wherland

Department of Chemistry

Washington State University

Version of October 2003

The following structures are viewed (line, ball and stick, space filling and labeled) and measured (bond lengths, bond angles, dihedral angles) through a browser (including Internet Explorer or Netscape) using MDL Chime 2 or a version of RasMol . Both are available for free, and your browser can be configured to automatically use either when the files are selected. Many commercial packages can also be used to view the molecules that are stored as ascii files in the MDL “mol” data format. Chem 3D (from CambridgeSoft) is especially convenient because it can display all bond lengths or all bond angles with a single command.

The structures are generally arranged alphabetically by the central atom, and some abbreviations are used (Ph for phenyl, Bu for butyl, cp for cyclopentadienide, etc.).

Note that these are structures as reported in the literature and thus not idealized. The literature references and the method used to determine the structure for all structures are available as an Acrobat PDF file. The structures were extracted from The Cambridge Structural Database or taken directly from the literature. The placement and number of double bonds does not necessarily reflect the best Lewis structure, and in some cases double bonds are not shown at all.

Database Sections

Alphabetical by Formula, Central Atom First

A–D E-O P-Z Metalloproteins

Please send comments and requests for additional structures to Scot Wherland (scot_wherland@wsu.edu)

Assignments using these data could include:

View structures to develop a better visual concept of their shape and variety.
Find structures that have particular shapes.
Compare bond lengths to those predicted from tables to understand the range and precision of bond lengths.
Compare bond lengths to the predictions of Lewis structures, including resonance structures that predict fractional bond orders.
Compare structures to the predictions of the VSEPR model. How close are bond angles to the ideal angles predicted? How much deviation is produced when lone pairs are involved?
Look for steric effects by comparing structures that have the same number of bonded and lone pairs, but differ in the size of the bonded atoms or groups.