Chapter 10
Databases with Information
on Molecular Structure
Abstract Databases containing information on molecular structure are reviewed.
The database with numerical data on molecular geometry determined by highresolution spectroscopy and electron diffraction in the gas phase (MOGADOC) is
presented in detail.
10.1 Introduction
Because physical, chemical, and biological properties of substances depend on their
structure, detailed structural data are mandatory in many fields of sciences. There
are some established databases containing structure information. The biggest of
them is the Chemical Abstracts database (http://www.cas.org) produced by Chemical Abstracts Service in Columbus, Ohio (USA). This database combined with
the Registry database presents structural information for more than 200 million
substances but only qualitatively, usually in the form of molecular structural
formulae. The database is offered in various retrieval platforms (command-line
one based on the Messenger retrieval language and more user-friendly graphical
interfaces, so-called search masks, in HTML-based search engines).
There are two well-known databases, the Cambridge Structural Database (http://
www.ccdc.cam.ac.uk) developed by the Cambridge Crystallographic Data Centre
(UK) and the Inorganic Crystal Structure Database (http://www.fiz-karlsruhe.de/icsd.
html) presently produced by the Fachinformationzentrum in Karlsruhe (Germany),
which are specialized in the structural information for certain classes of substances
in the solid state. These databases are repositories of validated and curated numeric
structural data presented both numerically and by means of three-dimensional (3D)
models (in the Cambridge database additionally by structural formulae). More
than one million crystal structures of organic and organometallic substances are
compiled in the Cambridge Structural Database, whereas the Inorganic Crystal Structure Database contains over 200,000 structures for inorganic compounds. The data
retrieval is performed by means of search masks.
The MOGADOC database (the abbreviation stands for Molecular Gas-Phase
Documentation) is the biggest database with structural data of free molecules, i.e.,
© Springer Nature Switzerland AG 2020
J. Demaison and N. Vogt, Accurate Structure Determination of Free
Molecules, Lecture Notes in Chemistry 105,
https://doi.org/10.1007/978-3-030-60492-9_10
265
Databases with Information
on Molecular Structure
Abstract Databases containing information on molecular structure are reviewed.
The database with numerical data on molecular geometry determined by highresolution spectroscopy and electron diffraction in the gas phase (MOGADOC) is
presented in detail.
10.1 Introduction
Because physical, chemical, and biological properties of substances depend on their
structure, detailed structural data are mandatory in many fields of sciences. There
are some established databases containing structure information. The biggest of
them is the Chemical Abstracts database (http://www.cas.org) produced by Chemical Abstracts Service in Columbus, Ohio (USA). This database combined with
the Registry database presents structural information for more than 200 million
substances but only qualitatively, usually in the form of molecular structural
formulae. The database is offered in various retrieval platforms (command-line
one based on the Messenger retrieval language and more user-friendly graphical
interfaces, so-called search masks, in HTML-based search engines).
There are two well-known databases, the Cambridge Structural Database (http://
www.ccdc.cam.ac.uk) developed by the Cambridge Crystallographic Data Centre
(UK) and the Inorganic Crystal Structure Database (http://www.fiz-karlsruhe.de/icsd.
html) presently produced by the Fachinformationzentrum in Karlsruhe (Germany),
which are specialized in the structural information for certain classes of substances
in the solid state. These databases are repositories of validated and curated numeric
structural data presented both numerically and by means of three-dimensional (3D)
models (in the Cambridge database additionally by structural formulae). More
than one million crystal structures of organic and organometallic substances are
compiled in the Cambridge Structural Database, whereas the Inorganic Crystal Structure Database contains over 200,000 structures for inorganic compounds. The data
retrieval is performed by means of search masks.
The MOGADOC database (the abbreviation stands for Molecular Gas-Phase
Documentation) is the biggest database with structural data of free molecules, i.e.,
© Springer Nature Switzerland AG 2020
J. Demaison and N. Vogt, Accurate Structure Determination of Free
Molecules, Lecture Notes in Chemistry 105,
https://doi.org/10.1007/978-3-030-60492-9_10
265