Premium
Pseudosymmetry in Trinitropyrazole: The Cost of Error in Space‐Group Determination
Author(s) -
Nelyubina Yulia V.,
Dalinger Igor L.,
Lyssenko Konstantin A.
Publication year - 2011
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201006000
Subject(s) - space (punctuation) , group (periodic table) , computer science , information retrieval , distribution (mathematics) , content (measure theory) , theoretical computer science , data mining , statistics , mathematics , physics , mathematical analysis , quantum mechanics , operating system
Trial and error : Topological analysis of the experimental electron density distribution of trinitropyrazole has allowed the energetic consequences of an overlooked pseudosymmetry to be quantified for the first time. This has allowed measurement of how much a small error in the assignment of a space group may cost a crystal structure; in the case of trinitropyrazole this was 8.9 kcal mol −1 .