What Is Cambridge Small-Molecule Crystal Structure Data Bank?


Larry Thompson

What Is Cambridge Small-Molecule Crystal Structure Data Bank?

The Cambridge Small-Molecule Crystal Structure Data Bank, also known as the CSD, is a comprehensive and curated collection of crystal structures of small organic and metal-organic compounds. It is maintained by the Cambridge Crystallographic Data Centre (CCDC) and is considered to be one of the most extensive resources for crystallographic data.

Importance of Small-Molecule Crystal Structure Data Bank

The CSD plays a crucial role in various scientific disciplines, including chemistry, materials science, drug discovery, and crystallography.

By providing access to high-quality crystal structures, researchers can gain valuable insights into the arrangement of atoms within molecules. This information is vital for understanding chemical bonding, molecular geometry, intermolecular interactions, and other properties that influence a compound’s behavior.

The CSD serves as a valuable resource for chemists seeking inspiration for new molecule designs or searching for similar compounds with specific structural features. It enables scientists to analyze trends in molecular structures and identify common motifs or patterns that can be used in their own research.

Data Organization and Access

The CSD contains over one million curated entries, each representing a unique crystal structure.

The data bank uses a unique identifier called the Cambridge Structural Database (CSD) number to classify each entry. These numbers allow users to easily reference specific crystal structures in their publications or when discussing results with colleagues.

To enhance accessibility, the CSD provides various search tools that allow users to query the database based on specific criteria such as chemical composition, molecular geometry, intermolecular interactions, or even unit cell dimensions. These search capabilities make it easier for researchers to find the information they need quickly and efficiently.

Visualization and Analysis

In addition to providing crystal structure data, the CSD offers powerful visualization and analysis tools.

Users can generate detailed three-dimensional representations of crystal structures, allowing for a better understanding of their arrangement and packing. This visualization capability is especially useful for researchers interested in studying crystal packing effects or exploring the relationship between structure and properties.

The CSD also provides advanced analysis tools that enable users to perform calculations on crystal structures, such as determining hydrogen bonding patterns, measuring bond lengths and angles, or analyzing intermolecular contacts. These tools help researchers extract valuable information from the data bank and gain deeper insights into the behavior of small molecules.

Data Validation and Quality Assurance

The CCDC ensures that all data in the CSD undergoes rigorous validation and quality assurance procedures.

Crystallographers submit their experimental data to the CCDC, where it is checked for accuracy, completeness, and adherence to established standards. The CCDC team verifies the crystallographic information before adding it to the data bank. This thorough validation process ensures that only reliable and accurate crystal structures are included in the CSD.

  • Summary:

The Cambridge Small-Molecule Crystal Structure Data Bank (CSD) is an extensive collection of high-quality crystal structures of small organic and metal-organic compounds. It serves as a valuable resource for researchers in various scientific disciplines by providing access to detailed structural information.

The CSD offers powerful search tools, visualization capabilities, advanced analysis features, and strict quality control measures to ensure accurate data representation. Whether you are a chemist designing new molecules or a materials scientist studying crystal packing effects, the CSD is an invaluable tool for exploring the world of small-molecule crystal structures.

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