Small-molecule organic and organometallic structures are covered by the Cambridge Structural Database (Cambridge, UK), which lists many compounds containing at least one ‘organic’ carbon (carbide, carbonate, CN or CO ligand carbon is not regarded as such). The abundant data on X-ray crystal structures was made easily accessible with the development of computerized databases. Batsanov, in Encyclopedia of Spectroscopy and Spectrometry (Second Edition), 2010 Structural Databases It also lists large numbers of molecular structures.Īndrei S. It also facilitates various statistical and numerical tests on the retrieved data, in order to find regularities of structural parameters and correlations between them.Ĭrystal structures of minerals and other inorganic substances are covered by the Inorganic Crystal Structure Database which is compiled by the University of Bonn (Germany).
#ADJUSTING LATTICE PARAMETER CRYSTALMAKER FULL#
Its software permits retrieval of entries according to the chemical class, full or partial compound name, composition and chemical connectivity, conditions of determination (pressure, temperature), as well as features of the three-dimensional structure. The database is updated quarterly and widely distributed among academic and nonacademic users worldwide. For each entry, the crystal lattice parameters and related data, atomic coordinates and (for more recent studies) ADP, bond distances and angles, molecular and structural formula are stored. Small-molecule organic and organometallic structures are covered by the Cambridge Structural Database (Cambridge, UK), which lists all compounds containing at least one ‘organic’ carbon (carbide, carbonate, CN or CO ligand carbon is not regarded as such). Batsanov, in Encyclopedia of Spectroscopy and Spectrometry, 1999 Structural databases
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