History of the CCDC and the CSD

The CCDC grew out of the activities of the crystallography group led by Dr Olga Kennard OBE FRS in the University of Cambridge. The group began to collect bibliographic, chemical, and crystal structure data for small molecules and encode it electronically.

This would become the Cambridge Structural Database (CSD), one of the first numerical scientific databases to begin operations anywhere in the world.

Now a self-funded charity, the CCDC pursues its core mission; to advance structural science for the public benefit.


Today, the CSD and associated software are essential tools used by thousands of scientists globally.

Knowledge from the over 1 million structures now in the database, and advanced analyses in the CSD software, informs the development of novel drugs, agrochemicals, catalysts, semiconductors, materials, and more around the world.

See how the CSD is used in the case studies here.

 


1912

First X-ray diffraction experiment in crystals

1948

First International Union of Crystallography (IUCr) Congress Meeting

Polymath J. D. Bernal and his group, including Olga Kennard, at Stonehenge in 1948

Polymath J. D. Bernal and his group, including Olga Kennard, at Stonehenge in 1948

1963

Mooted existence of C-H•••O hydrogen bonds in crystals

1965

Cambridge Structural Database (CSD) Founded

“The database was established in 1965 to fulfil a dream of myself and the great scientist, the polymath J.D. Bernal. We had a passionate belief that the collective use of data would lead to the discovery of new knowledge, which transcends the results of individual experiments.

Olga Kennard, 1997, “From Private Data to Public Knowledge”

1965

Dr Olga Kennard set up the Cambridge Crystallographic Data Centre (CCDC)

Dr Olga Kennard, founder of the CCDC and CSD

Dr Olga Kennard, founder of the CCDC and CSD

1971

Protein Data Bank founded

1976

AABHTZ — the first alpha refcode

1978

Inorganic Crystal Structure Database founded

1983

Japan Association for International Chemical Information (JAICI) partnership established

1985

First CCDC-sponsored PhD

Sharon Bellard, David Watson, and Frank Allen, CCDC Scientists in the 1980s

Sharon Bellard, David Watson, and Frank Allen, CCDC Scientists in the 1980s

1987

CCDC established as a Registered Charity

1987

Allen et al. determine average bond lengths using CSD data

1991

Development of CIF format

1992

Relocation to award-winning building

Prince Philip at the inauguration of the new CCDC building in 1992

Prince Philip at the inauguration of the new CCDC building in 1992

1997

Bruno et al. show geometrical preferences of hydrogen bonds

1997

David Hartley appointed Executive Director

2000

IBEZUK — the 250,000th structure added to the CSD

2002

Frank Allen appointed Executive Director

2004

Bruno et al. automate retrieval of molecular geometry data from the CSD

2008

Colin Groom appointed Executive Director

CCDC Staff 2006

CCDC Staff 2006

2009

EFEMUX01 — the 500,000th structure added to the CSD

2009

Crystal Form Consortium established

This industry consortia let to the development of the CSD-Materials software for solid form analysis and development.

2013

Wood et al. visualize interaction preferences in crystal structures

Full interaction map - CSD REFCODE: DEDMUX

Full interaction map – CSD REFCODE: DEDMUX

2013

CCDC Inc formed to support CSD users in the Americas

2014

ZOYBIA — the 750,000th structure added to the CSD

2015

Launch of CSD-Discovery software

A set of tools to support novel molecule discovery.

2016

Advanced Digital Design of Pharmaceutical Therapeutics (ADDoPT) program launched

2018

Juergen Harter appointed CEO

2018

Cole et al. generate predicted conformers using CSD data

2019

CCDC Software becomes CCDC Services Ltd

2019

XOPCAJ — the 1,000,000th structure added to the CSD

2020

Olga Kennard awarded 12th Ewald Prize

Olga Kennard at the CSD50 celebration in 2015

Olga Kennard at the CSD50 celebration in 2015