Pitfalls of a structure determination: The structure of closo-9-[4-(di­benzyl­amino)­phen­yl]-1,2-dicarb­a­dodeca­borane(12) - Archive ouverte HAL Accéder directement au contenu
Chapitre D'ouvrage Année : 2023

Pitfalls of a structure determination: The structure of closo-9-[4-(di­benzyl­amino)­phen­yl]-1,2-dicarb­a­dodeca­borane(12)

Résumé

Article abstract : The title amino-carborane {systematic name: closo-9-[4-(di­benzyl­amino)­phen­yl]-1,2-dicarbadodeca­borane(12)}, C22H29B10N, crystallized with two mol­ecules in the asymmetric unit which are closely related by pseudo-translation symmetry. With the correct unit-cell setting, the structure could be solved and refined without any problems and the final result is a non-disordered structure where all atoms could be localized successfully. Book abstract : This virtual issue of Acta Crystallographca Section E collects together articles that can be used as educational materials so that the younger generation may benefit from the knowledge and expertise of experienced crystallographers. Several article focus on teaching symmetry, including a multi-featured tutorial, a periodic-like table of space groups and a textbook example for the arrangement of small molecules and space-group symmetry. Instructional examples and case studies describe how to evaluate the quality of a model, the possible pitfalls of a structure determination and how to tackle whole-molecule disorder. Classroom experiments with artificial sweeteners can be used to introduce younger students to a number of different concepts, aided by freely available online tools. Electron crystallography and dedicated instrumentation in the increasingly important field of electron diffraction are reviewed. Other contributions offer practical advice on using crystallographic software to address different aspects of structure determination, refinement, graphics, analysis etc, including comprehensive examples. This virtual collection also includes articles with a strong teaching component previously published in the journal.
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hal-04195359 , version 1 (04-09-2023)

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Max Milewski, Anne-Marie Caminade, Evamarie Hey-Hawkins, Peter Lönnecke. Pitfalls of a structure determination: The structure of closo-9-[4-(di­benzyl­amino)­phen­yl]-1,2-dicarb­a­dodeca­borane(12). Graciela Diaz de Delgado; Sean Parkin. Modern approaches and tools for teaching crystallography, Art. 6 (Issu de Acta Crystallographica 2022, E78 pp. 1145-1150), IUCr, 2023, ⟨10.1107/S205698902201043X⟩. ⟨hal-04195359⟩
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