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dc.contributor.authorHenriet, Theo
dc.contributor.authorNicolai, Beatrice
dc.contributor.authorGhaddar, Carine
dc.contributor.authorBarrio Casado, María del
dc.contributor.authorDo, Bernard
dc.contributor.authorYagoubi, Najet
dc.contributor.authorTamarit Mur, José Luis
dc.contributor.authorRietveld, Ivo B.
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2015-09-16T11:05:24Z
dc.date.available2016-01-01T01:31:01Z
dc.date.created2015-01-01
dc.date.issued2015-01-01
dc.identifier.citationHenriet, T., Nicolai, B., Ghaddar, C., Del Barrio, M., Do, B., Yagoubi, N., Tamarit, J. Ll., Rietveld, I. Triethylenetetramine dihydrochloride: interactions and conformations in two anhydrous structures and a hydrate. "Crystal growth and design", 01 Gener 2015, núm. 1, p. 348-357.
dc.identifier.issn1528-7483
dc.identifier.urihttp://hdl.handle.net/2117/76847
dc.description.abstractTriethylenetetramine is a polyamine type chelating ligand for copper(II), which is currently used, mainly in its dihydrochloride form, as an alternative to d-penicillamine against Wilsons disease. Because knowledge about the solid-state behavior of pharmaceuticals is a prerequisite for the development of an effective dosage form, the crystal structures of two triethylenetetramine dihydrochloride polymorphs have been determined, and the infrared spectra and thermal expansion have been studied. No suitable crystals could be obtained of the two anhydrous forms, for which the structures have been solved from X-ray powder diffraction. Form I is monoclinic P2(1)/n with the cell parameters a = 11.0475(4) angstrom, b = 4.87475(16) angstrom, c = 11.1178(4) angstrom, and beta = 106.9826(13)degrees leading to V = 572.63(3) angstrom(3) with Z = 2. Form II is also monoclinic P2(1)/c with cell parameters a = 10.6734(6) angstrom, b = 12.3613(6) angstrom, c = 9.8479(7) angstrom, and beta = 115.985(3)degrees leading to a unit-cell volume of V = 1167.95(12) angstrom(3) with Z = 4. A recurring structural element is a ionic interaction between two chloride ions and two ammonium groups each organized in a diamond pattern present in the dihydrate (the salt is hygroscopic) and anhydrous form I. The molecular conformations are different in both anhydrous forms and in the dihydrate. Comparison of the thermal expansions demonstrates that form I has the smallest thermal expansion and thus possesses the strongest intermolecular interactions.
dc.format.extent10 p.
dc.language.isoeng
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Enginyeria química::Química física
dc.subjectÀrees temàtiques de la UPC::Ciències de la salut::Medicina
dc.subject.lcshChemistry
dc.subject.otherThermal-expansion tensor
dc.subject.otherDiabetes-mellitus
dc.subject.otherCopper chelation
dc.subject.otherPowder
dc.subject.otherPolyamines
dc.subject.otherDisease
dc.subject.otherSalts
dc.titleTriethylenetetramine dihydrochloride: interactions and conformations in two anhydrous structures and a hydrate
dc.typeArticle
dc.subject.lemacFisicoquímica
dc.subject.lemacDilatació
dc.contributor.groupUniversitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials
dc.identifier.doi10.1021/cg501444t
dc.rights.accessOpen Access
local.identifier.drac15465584
dc.description.versionPostprint (published version)
local.citation.authorHenriet, T.; Nicolai, B.; Ghaddar, C.; Del Barrio, M.; Do, B.; Yagoubi, N.; Tamarit, J. Ll.; Rietveld, I.
local.citation.publicationNameCrystal growth and design
local.citation.volume15
local.citation.number1
local.citation.startingPage348
local.citation.endingPage357


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