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Electrostatic Defromation Properties in the Crystal Structure of Tricyclo[4.4.1.01,6]undeca-2,4,7,9-tetraene-11,11-dicarbonitrile

✍ Scribed by Riccardo Bianchi; Tullio Pilati; Massimo Simonetta

Publisher
John Wiley and Sons
Year
1984
Tongue
German
Weight
390 KB
Volume
67
Category
Article
ISSN
0018-019X

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✦ Synopsis

Abstract

The deformation density and potential have been determined in molecular crystals of tricyclo[4.4.1.0^1,6^]ndeca‐2,4,7,9‐tetraene‐11,11‐dicarbonitrile at 150 K from X‐ray diffraction measurements. A significant degformation density peak is found near the mid‐poind of the the transannular bond. The four short bonds in the annuelene ring acquire slightly more residual density compared to the other bonds, confirming the bisnorcaradienic character of the molecule. Similar trends are noted in the deformation electrostatic potential maps.

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Thermal parameters of 11,11-dimethyltric
Thermal parameters of 11,11-dimethyltricyclo [4,4,1,01,6] undeca-2,4,7,9-tetraene: A lattice-dynamical discussion
✍ Giuseppe Filippini; Carlo M. Gramaccioli; Massimo Simonetta; Giuseppe B. Suffrit πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 333 KB

An unusual C-C bond length (1.81 A) is observed in a derivative of [ 101 annulrne; a possibility of cocsistence of two different isomers in the same crystal structure is definitely ruled out by a lattice-dynamical analysis of thermal motion.