Harness Knowledge-Based ScienceCSD-Core

For all users of CSD-Core, CSD-Materials, CSD-Discovery or CSD-Enterprise
For structural chemists, the components in CSD-Core provide the ability to:
Search based on text, numeric data, or structural features
Visualize and analyse crystal structures
Assess intra- and inter-molecular geometries
Build tailored workflows for automated, repeatable analyses

i75,920 new structures have been added to the CSD in the last 18 months!
Web-Based Structure Search & Retrieval
Access, visualize and analyse crystalstructure data using WebCSD to support
your research, education, or peer review.
Includes searching by structure, unit cell,and text/numeric queries.
Tailored Research & Connectivity
Create tailored scripts using the CSD
Python API and all the CSD functionality toanswer your targeted researchquestions. Integrate access to crystal dataand CSD functions seamlessly with 3rdparty software.

High-Quality Visualization & Analysis
View, explore and analyse molecules,
crystal structures and simulated particles
using Mercury. Generate high quality
graphics using polyhedral representations
for the metal-organic coordination
centres. Produce high resolution graphics,
videos and 3D printable models. Visualize
macromolecules in Hermes.

Sophisticated & Flexible Searching
Build specific and detailed search queries
using ConQuest to drive your researchusing highly flexible text/numeric and 3D
structural search options. Quickly identify
structures based on a wide range ofproperties.
Knowledge Base of Molecular
Geometries
Harness the millions of chemicallyclassified bond lengths, angles, torsion
angles, and ring conformations in theCSD using Mogul to obtain precise
information on preferred moleculargeometries.
Knowledge Base of IntermolecularInteractionsUse IsoStar and the wealth of structural
information available in the CSD toinvestigate the frequency andcharacteristics of intermolecularinteractions between pairs of chemicalfunctional groups.

CSD-Core: Harness Knowledge-Based Science
CSD-Core allows you to search, visualize, and analyse crystal structure data, to compare
your findings to the world’s published data.
With CSD-Core you get full access to the Cambridge Structural Database (CSD), theworld’s repository for experimentally determined small-molecule organic and metalorganic crystal structures. It is continually updated with more than 50,000 structures
added each year. Each structure undergoes automated checks and manual curation byscientific editors to enrich the data.
The tools within CSD-Core allow you to derive big-data insights from the CSD and apply
these to the design and development of new molecular materials.

Case Studies:
Training machine learning models: here authors used data from the CSD to train
machine learning models and explain how functional groups impact H2 uptake to help
design metal-organic frameworks (MOFs) for hydrogen storage tanks.
R. Maria Giappa et al, Int. J. Hydrog., 2021. 46, 54, 27612-27621
Identify and develop semiconductors: here scientists identified semiconductors in theCSD and analysed these to predict the optimal (hole) mobility achievable. This helped toprioritize experimental work and develop a scalable tool to discover semiconductors.
T. Nematiaram et al, Adv. Funt. Mater., 2020, 30, 30, 2001906
Optimization of MOFs: here researchers screened mixed-matrix membrane structuresfrom the CSD including MOFs to evaluate them for volatile organic compound (VOC)
recovery. They ultimately identified and optimized a two-stage process which reduced
operating costs and energy consumption while recovering high-purity reusablepropane.
C. Song et al, J. Clean. Prod., 2021, 321, 129049

CSD-Core Capabilities:
3D display and manipulation of structures

Valence angle assessment

High resolution graphics and movie

Torsion angle assessment

generation

Ring geometry assessment

3D printing file output

Fragment interaction maps

PXRD pattern simulation and comparison

Retrieve via bibliographic information,

Molecule and structure editing

DOI, CSD identifiers or compound namePlotting and charting

Search by chemical formula, cell

Descriptive statistics

parameters, 2D/3D substructure, similarity

Interactive visualizationand more

Filtering and categorization

Integration to Pipeline Pilot and KNIME

Reportingcomponent collections

Bond length assessment
www.ccdc.cam.ac.uk