Observed and Theoretical Deformation Density Studies of the Aziridinyl, Benzene, and Phosphazene Rings in the Crystal Structure of the Benzene Solvate of Hexaaziridinylcyclotriphosphazene

Autor:	T. Stanley Cameron, Witold Kwiatkowski, Bozena Borecka
Rok vydání:	1994
Předmět:	Electron density Chemistry Resolution (electron density) General Chemistry Crystal structure Ring (chemistry) Biochemistry Catalysis Crystallography chemistry.chemical_compound Colloid and Surface Chemistry Ab initio quantum chemistry methods Computational chemistry Molecule Benzene Phosphazene
Zdroj:	Journal of the American Chemical Society. 116:1211-1219
ISSN:	1520-5126 0002-7863
DOI:	10.1021/ja00083a006
Popis:	The crystal structure and the electron density of the benzene solvate of hexaaziridinylcyclotriphosphazene have been analyzed using single-crystal X-ray diffraction at 200 K with Mo Kα radiation and an area detector to a resolution of sin(θ max )/λ=1.25 A -1 ; 17 639 measured reflections gave 4596 unique reflections with R m =0.027. A multipole atomic density model was fitted to 4038 reflections with I>3σ(I) to give an R m =0.039. The dynamic deformation densities of the trapped benzene molecule, the two unique three-membered aziridinyl rings, and the phosphazene ring have all been examined and are reported here for the first time. Those of the benzene and the aziridinyl groups conform to the expected density for these systems
Databáze:	OpenAIRE
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