Literature DB >> 20234913

Predicting stoichiometry and structure of solvates.

Aurora J Cruz-Cabeza1, Shyam Karki, László Fábián, Tomislav Friscić, Graeme M Day, William Jones.   

Abstract

We demonstrate that crystal structure prediction calculations can be used to predict both the stoichiometry and structure of multicomponent molecular crystals. The methods are used here to determine the structure of a recently discovered acetic acid solvate of theobromine.

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Year:  2010        PMID： 20234913     DOI： 10.1039/b922955h

Source DB:  PubMed          Journal:  Chem Commun (Camb)        ISSN： 1359-7345            Impact factor:   6.222


  6 in total

1.  Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids.

Authors:  Doris E Braun; Panagiotis G Karamertzanis; Sarah L Price
Journal:  Chem Commun (Camb)       Date:  2011-04-08       Impact factor: 6.222

2.  Solid state forms of 4-aminoquinaldine - From void structures with and without solvent inclusion to close packing.

Authors:  Doris E Braun; Thomas Gelbrich; Volker Kahlenberg; Ulrich J Griesser
Journal:  CrystEngComm       Date:  2015-03-28       Impact factor: 3.545

3.  Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129 Xe NMR Spectroscopy.

Authors:  Marcin Selent; Jonas Nyman; Juho Roukala; Marek Ilczyszyn; Raija Oilunkaniemi; Peter J Bygrave; Risto Laitinen; Jukka Jokisaari; Graeme M Day; Perttu Lantto
Journal:  Chemistry       Date:  2017-02-14       Impact factor: 5.236

4.  Metal-free mechanochemical oxidations in Ertalyte® jars.

Authors:  Andrea Porcheddu; Francesco Delogu; Lidia De Luca; Claudia Fattuoni; Evelina Colacino
Journal:  Beilstein J Org Chem       Date:  2019-07-25       Impact factor: 2.883

5.  Why do Hydrates (Solvates) Form in Small Neutral Organic Molecules? Exploring the Crystal Form Landscapes of the Alkaloids Brucine and Strychnine.

Authors:  Doris E Braun; Ulrich J Griesser
Journal:  Cryst Growth Des       Date:  2016-11-02       Impact factor: 4.076

6.  Evaluating the Energetic Driving Force for Cocrystal Formation.

Authors:  Christopher R Taylor; Graeme M Day
Journal:  Cryst Growth Des       Date:  2017-12-13       Impact factor: 4.076
  6 in total

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