Searching and analyzing organic molecules, metal organic complexes and metal-organic extended structures and in Cambridge Structural Database I: Introduction

ROBERTO FERNANDEZ

(BCMATERIALS)

Searching and analyzing organic molecules, metal organic complexes and metal-organic extended structures and in Cambridge Structural Database I: Introduction

Established in 1965, the CSD is the world’s repository for small-molecule organic and metal-organic crystal structures. Containing over 900,000 entries from x-ray and neutron diffraction analyses, this unique database of accurate 3D structures has become an essential resource to scientists around the world. BCMaterials has access to the on-line version of the database, including the structures searching tools. However, we can also access, through different research teams of the University of the Basque country, to the complete-desktop tools included in the package CSD-System applications (ConQuest, Mercury, Mogul, Isostar…).

In this short course, we will explore three case studies related to the main research lines and goals within the BCMaterials: 1) Searching Structures: Metal Organic Frameworks, Lead Iodide Perovskites, Drugs – developing our own database. 2) Analyzing Atomic distances, angles, and conformation and other structural information within our database. 3) Inter-molecular interactions study: Analyzing the weak forces shaping our materials.