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Pseudosymmetry in Trinitropyrazole: The Cost of Error in Space-Group Determination

Authors

  • Dr. Yulia V. Nelyubina,

    1. X-ray Diffraction Center, A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991, Vavilov Street, 28, Moscow (Russia), Fax: (+7) 499-135-5085
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  • Dr. Igor L. Dalinger,

    1. N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991, Leninsky prospect, 47, Moscow (Russia)
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  • Prof. Konstantin A. Lyssenko

    Corresponding author
    1. X-ray Diffraction Center, A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991, Vavilov Street, 28, Moscow (Russia), Fax: (+7) 499-135-5085
    • X-ray Diffraction Center, A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991, Vavilov Street, 28, Moscow (Russia), Fax: (+7) 499-135-5085
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  • This study was financially supported by the Russian Foundation for Basic Research (Projects 10-03-00578 and 11-03-92697), the Foundation of the President of the Russian Federation (Federal Program for the Support of Young Doctors, Grant MD-237.210.3), and the Russian Science Support Foundation.

Abstract

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Versuch und Irrtum: Die topologische Analyse der experimentellen Elektronendichteverteilung von Trinitropyrazol ermöglichte es erstmalig, die energetischen Folgen einer übersehenen Pseudosymmetrie zu quantifizieren. So ließ sich messen, wie sich ein scheinbar kleiner Fehler bei der Zuordnung einer Raumgruppe auf die Energie einer Kristallstruktur auswirken kann; im Fall des Trinitropyrazols waren dies 8.9 kcal mol−1.

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