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- W2010890714 abstract "Abstract Shatruk and Alabugin propose an alternative structural model for the observed electron density that we have attributed to the photochemical formation of 1,3‐dimethylcyclobutadiene in a protective solid crystalline matrix. The main criticism from Shatruk and Alabugin concerns the modeling of the disorder in the calixarene cavity and in particular the neglect of a residual electron density close to the O1 atom. We published ( Chem. Eur. J. 2011 , 17 , 10021) our opinion concerning this “ignored peak” in the Supporting Information of the paper. The current response to the Correspondence demonstrates that Shatruk and Alabugin have over‐modeled our data by assigning a small electron density peak, which is hardly more than the density corresponding to a hydrogen atom, to an under‐occupied oxygen site, using inappropriate refinement contraints." @default.
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- W2010890714 date "2013-03-15" @default.
- W2010890714 modified "2023-10-18" @default.
- W2010890714 title "A Constrained Disorder Refinement: “Reinvestigation of “Single-Crystal X-ray Structure of 1,3-Dimethylcyclobutadiene” by M. Shatruk and I. V. Alabugin”" @default.
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- W2010890714 doi "https://doi.org/10.1002/chem.201203234" @default.
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