XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
Conference Agenda
Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).
Please note that all times are shown in the time zone of the conference. The current conference time is: 1st Nov 2024, 12:53:04am CET
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Session Overview |
Session | ||
MS-28: Theory and practice of supramolecular synthons in crystal engineering
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Session Abstract | ||
Control of the molecular arrangement in the crystal is an important issue in research fields such as pharmaceuticals and organic electronic materials, since the molecular arrangement in the crystal greatly affects the physical properties of the organic crystal. Control of crystal structure using supramolecular synthons has been actively studied for decades. Recently, it is becoming possible to reveal the details of the intermolecular interactions of supramolecular synthons by high-level quantum chemical calculations. We invite contributions concerning analysis of intermolecular interactions of supramolecular synthons by theoretical and computational methods and applications of supramolecular synthons for crystal engineering. For all abstracts of the session as prepared for Acta Crystallographica see PDF in Introduction, or individual abstracts below. | ||
Introduction | ||
Presentations | ||
2:45pm - 2:50pm
Introduction to session 3:50pm - 4:10pm
Combining modified CCDC tools to predict multicomponent formation: co-crystals of nevirapine and benzoic derivatives 1Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280 São José dos Campos, Brazil; 2Laboratorio de Estudios Cristalográficos, Instituto Andaluz de Ciencias de la Tierra, CSIC, 18100 Armilla, Granada, Spain; 3Cambridge Crystallographic Data Centre, Cambridge, CB2 1EZ, United Kingdom; 4Instituto de Química y Fisica Rocasolano, CSIS, 28006 Madrid, Spain |
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