Bipodal benzoylthiocarbamic acid esters: Crystal and molecular structures of R =?Et (a polymorph), and of a binuclear Cu(I) complex, R =?iPr

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DOIResolve DOI: http://doi.org/10.1515/zkri-2014-1820
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TypeArticle
Journal titleZeitschrift fur Kristallographie - Crystalline Materials
ISSN2194-4946
Volume230
Issue6
Pages397405; # of pages: 9
AbstractThe crystal and molecular structure of a second polymorph (P2<inf>1</inf>/n) of [1,4-ROC( = S)N(H)C( = O)C<inf>6</inf>H<inf>4</inf>C( = O) N(H)C( = S)OR], R = Et, is shown to have inversion symmetry and to have a more twisted conformation than the previously reported P4<inf>3</inf>2<inf>1</inf>2 form which has 2-fold symmetry. Despite utilising equivalent atoms in forming intermolecular interactions, very distinct crystal packing patterns are observed. Crystal characteristics and theory (DFT) are consistent with the P4<inf>3</inf>2<inf>1</inf>2 form being more stable, a conclusion correlated with the observation that this form is the overwhelming majority of the sample (PXRD). An analysis of a binuclear copper(I) complex containing the R = iPr analogue, reveals the neutral ligand to bind via the thione-S atom resulting in a distorted ClP<inf>2</inf>S tetrahedral geometry.
Publication date
PublisherElsevier
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC)
Peer reviewedYes
NPARC number21277016
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Record identifier8383e80e-aaf0-4a89-8912-3b3b8a89bcf3
Record created2015-11-10
Record modified2016-05-09
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