Cambridge Crystallographic Database CCDC

The Cambridge Crystallographic Database (CCDB, http //www.ccdc.cam.ac.uk/) holds approximately 1200 examples of structures containing the anthracene chro-mophore, although if charge-transfer complexes, benzannelated systems and duplicate spectra are discounted the total number of structures drops to only a few hundred. Of those, very few show anthracene in 3t-stacked arrangements. In gen-... 

The development of the structural study of CyDs in the last century has been summarized in several reviews [1-7]. In 1942, the crystallographic method was first applied to CyDs to determine molecular weight [8j. James et al. proposed a packing structure [9] for several crystalline complexes of a-CyD with small guest molecules in 1959. Preliminary crystallographic data of y -CyD complexes with benzene derivatives were reported in 1968 [10]. The crystal structure first solved by X-ray analysis in 1965 was that of the a-CyD complex with potassium acetate [11]. Structures of two other well-known CyDs, fi-CyD [12] and y-CyD [13, 14], were determined in 1976 and 1980, respectively. An up-to-date list of crystal structures determined by X-ray and/or neutron diffraction is collected in the Cambridge Crystallographic Database (http //www.ccdc.cam.ac.uk/). 

Cambridge Crystallographic Database Compound (CCDC) number 222652. 

CAS = Chemical Abstracts Service CCDC = Cambridge Crystallographic Data Centre CFS = conformationally flexible (3D) searching CIR = chemical information retrieval CSD = Cambridge Structural Database (CCDC) IR = information retrieval NCI = National Cancer Institute PDB = Protein Data Bank (Brookhaven) STN = Science and Technology Network. 

The crystal structure coordinates for compound 7 were deposited at the Cambridge Crystallographic Database (CCDC988697) and can be accessed at www.ccdc.cam.ac.uk. 

CCDC—Cambridge Crystallographic Database Centre, http //www.ccdc.cam.ac.uk/. 

CCDC—Cambridge Crystallographic Database Centre, Cambridge Structural Database (CSD) version 5.29 updates (January 2008), http //www.ccdc.cam.ac.uk/. 

ICSD Database, National Institute of Standards and Technology (NIST) and Fachinformationszentrum Karlsruhe (FIZ) Cambridge Crystallographic Data Centre (CCDC, 12 Union Road, Cambridge CB2 lEZ, fax (+44)1223-336-033 e-mail deposit ccdc.cam.ac.uk)... 

The Cambridge Crystallographic Data Center (http //www.ccdc.cam.ac.uknow provides a computerized database of more than 200,000 small molecular structures. In addition to this extensive structural database, the Cambridge group has developed a suite of programs for systematic structure search and retrieval. The most unique aspect of these programs is that database search queries can specify desired structures in three dimensions. 

Cambridge Structural Database, Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 lEZ UK, Tel, = +44-1223-336408. Available from http //www.ccdc.cam.ac.uk Released by Wavefunction, Inc. 18401 von Karman Ave., Suite 370, Irvine CA 92612, Tel. = 949-955-2120. Fax = 949-955-2118. http //www.wavefun.com. Version 1.8, 2005. 

Cambridge Crystallographic Data Centre (2002) Cambridge Structural Database, www.ccdc. cam.ac.uk, Cambridge, UK. 

Structure retrieval or generation Crystal structures of organic compounds can be found in the Cambridge Crystallographic Data Centre (CCDC) database (http //www.ccdc.cam.ac.uk/). Those that do not exist may be generated by 3D rendering software. The 3D structural coordinates of biomacromolecules can be retrieved from the Protein Data Bank (http //www.rcsb.org/pdb/). 

The Cambridge Structural Database a quarter of a million crystal structures and rising F. H. Allen, Acta Cryst., B58,380-388, 2002. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data request/cif... 

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