Author: Bárbara Herrera

0000000001304461

AUTHOR

Bárbara Herrera

showing 7 related works from this author

Extending the halogen-bonded supramolecular synthon concept to 1,3,4-oxadiazole derivatives

2016

A series of five crystal structures of 1:1 halogen-bonded complexes were obtained from 4-[5-(4-alkoxyphenyl)-1,3,4-oxadiazole-2-yl]pyridine and 1,3,5-trifluorotriiodobenzene. Electronic structure calculations show that the N(oxadiazole)⋯I interaction in the new synthon is as strong as the classic N(pyridine)⋯I interaction. Oxygen to sulfur atom subsitution on the oxadiazole ring results in a different supramolecular packing where the N(pyridine)⋯I interaction is favored, which could be rationalized by the changes in the molecular electrostatic potential predicted from the theoretical calculations.

010405 organic chemistryStereochemistrySynthonSupramolecular chemistryOxadiazoleGeneral ChemistryCrystal structureElectronic structure010402 general chemistryCondensed Matter PhysicsRing (chemistry)01 natural sciences0104 chemical scienceschemistry.chemical_compoundCrystallographychemistryHalogenPyridineGeneral Materials ScienceCrystEngComm

researchProduct

CCDC 1409980: Experimental Crystal Structure Determination

2015

Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E

4-(5-(4-(nonyloxy)phenyl)-134-oxadiazol-2-yl)pyridine 135-trifluoro-246-triiodobenzeneSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

researchProduct

CCDC 1409978: Experimental Crystal Structure Determination

2015

Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E

Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinatesbis(4-(5-(4-(nonyloxy)phenyl)-134-thiadiazol-2-yl)pyridine) 135-trifluoro-246-triiodobenzene

researchProduct

CCDC 1409982: Experimental Crystal Structure Determination

2015

Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters4-(5-(4-(heptyloxy)phenyl)-134-oxadiazol-2-yl)pyridine 135-trifluoro-246-triiodobenzeneExperimental 3D Coordinates

researchProduct

CCDC 1409983: Experimental Crystal Structure Determination

2015

Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters4-(5-(4-(hexyloxy)phenyl)-134-oxadiazol-2-yl)pyridine 135-trifluoro-246-triiodobenzeneExperimental 3D Coordinates

researchProduct

CCDC 1409979: Experimental Crystal Structure Determination

2015

Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E

4-(5-(4-(decyloxy)phenyl)-134-oxadiazol-2-yl)pyridine 135-trifluoro-246-triiodobenzeneSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

researchProduct

CCDC 1409981: Experimental Crystal Structure Determination

2015

Related Article: Paulina I. Hidalgo, Sergio Leal, Claudio A. Jiménez, Esteban Vöhringer-Martinez, Bárbara Herrera, Jorge Pasán, Catalina Ruiz-Pérez, Duncan W. Bruce|2016|CrystEngComm|18|42|doi:10.1039/C5CE02154E

4-(5-(4-(octyloxy)phenyl)-134-oxadiazol-2-yl)pyridine 135-trifluoro-246-triiodobenzeneSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

researchProduct

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