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dc.contributor.authorRybarczyk-Pirek, Agnieszka
dc.contributor.authorŁukomska, Marlena
dc.contributor.authorEjsmont, Krzysztof
dc.contributor.authorJasiński, Marcin
dc.contributor.authorPalusiak, Marcin
dc.date.accessioned2016-03-30T10:29:33Z
dc.date.available2016-03-30T10:29:33Z
dc.date.issued2014
dc.identifier.issn1040-0400
dc.identifier.urihttp://hdl.handle.net/11089/17586
dc.description.abstractX-ray analysis of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide reveals the temperature-dependent polymorphism associated with the crystallographic symmetry conversion. The observed crystal structure transformation corresponds to a symmetry reduction from I41 /a (I) to P43 (II) space groups. The phase transition mainly concerns the subtle but clearly noticeable reorganization of molecules in the crystal space, with the structure of individual molecules left almost unchanged. The Hirshfeld surface analysis shows that various intermolecular contacts play an important role in the crystal packing, revealing graphically the differences in spatial arrangements of the molecules in both polymorphs. The N-oxide oxygen atom acts as a formally negatively charged hydrogen bonding acceptor in intramolecular hydrogen bond of N–H…O− type. The combined crystallographic and theoretical DFT methods demonstrate that the observed intramolecular N-oxide N–H…O hydrogen bond should be classified as a very strong charge-assisted and closed-shell non-covalent interaction.pl_PL
dc.language.isoenpl_PL
dc.publisherSpringer USpl_PL
dc.relation.ispartofseriesStructural Chemistry;3
dc.rightsUznanie autorstwa 3.0 Polska*
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/pl/*
dc.subjectPolymorphismpl_PL
dc.subjectHydrogen bondingpl_PL
dc.subjectN-oxidepl_PL
dc.subjectX-ray diffractionpl_PL
dc.subjectAIM approachpl_PL
dc.subjectHirshfeld surface analysispl_PL
dc.titleTemperature-dependent polymorphism of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide: experimental and theoretical studies on intermolecular interactions in the crystal statepl_PL
dc.typeArticlepl_PL
dc.page.number979-989pl_PL
dc.contributor.authorAffiliationUniversity of Łódź, Department of Theoretical and Structural Chemistrypl_PL
dc.contributor.authorAffiliationUniversity of Opole, Faculty of Chemistrypl_PL
dc.contributor.authorAffiliationUniversity of Łódź, Department of Organic and Applied Chemistrypl_PL
dc.identifier.eissn1572-9001
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dc.contributor.authorEmailagnesr@uni.lodz.plpl_PL
dc.identifier.doi10.1007/s11224-014-0404-8
dc.relation.volume25pl_PL


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