OChemDb

The Open Chemistry Database, OChemDb, is a web portal aiming at providing statistical analysis of desired crystal-chemical information, specifically bond distances, bond angles, torsion angles, atom types and space groups. Its easy use well assist the procedure of carefully checking the chemical bonding of a crystal structure. That is useful, e.g., for final assessing of the reliability of the solution of a new structure, for investigating the uncertain nature of a chemical bond, for estimating reasonable bond distances and angles to be used as chemical restraints in the refinement process. OChemDb includes and uses a database which is built from the crystal-chemical information contained in the free small-molecule database COD (The Crystallography Open Database; Gražulis et al., 2012; http://www.crystallography.net/cod/).

Registered users can freely use OChemDb  at this link.

Reference to OChemDb:

A. Altomare, N. Corriero, C. Cuocci, A. Falcicchio, A.Moliterni, R. Rizzi “OChemDb: the free on-line Open Chemistry Database portal for searching and analysing crystal structure information” J. Appl. Cryst. (2018). In press.

Examples of graphical output of OChemDb follow:

                                       The Table of chemical bonds of OChemDb

 

                                             Graphical tools for searching the C=O desired chemical bond by using atom types
Histogram plot of C=O distance distribution in benzamide derivatives, result list of distances and content of the 1507221 selected card
                                                                       Histogram plot of Co2+-O distance distribution in inorganic compounds

 

                                                  Histogram plot of Co-O distance distribution in inorganic compounds