Cambridge Crystallographic Structure Database

Average from the Cambridge Crystallographic Structural Database., 4-hydroxy-6-methylpyrimidine-2-thionate = Me(OH)pymt. 

Obtained from the Cambridge Crystallographic Structural Database. 

An example of the Li—F interaction in the solid state of a fluoroaromatic compound is shown in Scheme 3.2. The two Li—F interatomic lengths are in the range of 2.27-2.39 A, both of which are in between dmm and dmax (see Table 3.3). A bond length threshold up to which CF-metal interactions are credible is summarized in Table 3.3 [10]. The threshold was used in a search for CF-metal interactions in the Cambridge Crystallographic Structure Database. 

Another recent database, still in evolution, is the Linus Pauling File (covering both metals and other inorganics) and, like the Cambridge Crystallographic Database, it has a "smart software part which allows derivative information, such as the statistical distribution of structures between symmetry types, to be obtained. Such uses are described in an article about the file (Villars et al. 1998). The Linus Pauling File incorporates other data besides crystal structures, such as melting temperature, and this feature allows numerous correlations to be displayed. 

Definitive proof of the structure of porphine in the solid state awaits a variable-temperature crystallographic (X-ray or neutron diffraction) study the analysis of the anisotropic displacement factors (ADP) should disclose any rotational motion or its absence as well as determine the positions of the inner hydrogens. A search in the September 1998 version of the Cambridge Structural Database [CSD (91MI187)] showed that the only structures of porphine (codename PORPIN) were obtained in 1965 and 1972. 

Cambridge Structural Database System (2000), v5.21. Cambridge Crystallographic Data Centre, Cambridge... 

Fig. 3. The hydrogen-bonded chain structure of (2-morpholinoethyDdiphenylsilanol with the hydrogen atoms omitted for clarity. Drawn using coordinates taken from the Cambridge Crystallographic Database. 

Fig. 14. The molecular structure of l,3-bis(diphenylhydroxysilyl)-2,2-dimethyl-4,4-diphenylcyclodisilazane, showing the orientation of the ortho -CH groups of one of the aromatic rings with respect to the SiO groups. Other hydrogen atoms have been omitted for clarity. Drawn using coordinates taken from the Cambridge Crystallographic Database.

Cambridge Structural Database (CSD). Cambridge Crystallographic Data Centre, University Chemical Laboratory, Cambridge, UK. Electronic database of crystal structures of organic and metallorganic compounds. www.ccdc.cam.ac.uk. 

Analysis of intermolecular interactions in the crystal structures of oxime molecules has been used to answer that question. In all available complex structures with one central metal ion we found no coordinative bonds from the oxime oxygen to the metal, but exclusively coordination between the nitrogen atom and the metal ion (data were retrieved from the Cambridge Crystallographic Database [14]). In a comprehensive study Bohm et al. investigated complexes of oxazoles, methoxypyridines, and oxime ethers with water [15]. On the basis of interaction energies obtained... 

Structural evidence culled from the Cambridge Crystallographic Database have been incorporated where possible. The original stereochemical models have been reproduced, even those that have been improved by subsequent evidence. In many instances, a detailed description of the course of these processes is still lacking. Nowhere is this lack of information more striking than in the Cu(I) catalyzed cyclo-propanation of alkenes. 

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